Moexipril (CED0010949)

Record Information

Version

1.0

Creation Date

2016-05-25 18:22:21 UTC

Update Date

2026-08-22 07:36:35 UTC

SynCED ID

CED0010949

Secondary Accession Numbers

CHEM022162

Identification

Common Name

Moexipril

Class

Small Molecule

Description

Moexipril is an organic compound with the formula C27H34N2O7 and an average molecular weight of 498.57 g/mol. Moexipril belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. In terms of biological activity, it acts as an inhibitor of the protein target Angiotensin-converting enzyme (ACE). The compound is found in or released from three recorded sources: antennas within electrical and electronic equipment, other smoking requisites among household cleaning and consumer products, and ACE inhibitors within healthcare, pharmaceuticals and veterinary products. The recorded route of exposure for Moexipril is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Uniretic	HMDB
Univasc	HMDB
2-((1-Ethoxycarbony)-3-phenylpropylamino-1-oxopropyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid	HMDB
Fempress	HMDB
Moexipril hydrochloride	HMDB
Moex	HMDB
Perdix	HMDB

Chemical Formula

C₂₇H₃₄N₂O₇

Average Molecular Mass

498.568 g/mol

Monoisotopic Mass

498.237 g/mol

CAS Registry Number

103775-10-6

IUPAC Name

(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Traditional Name

moexipril

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O

InChI Identifier

InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1

InChI Key

UWWDHYUMIORJTA-HSQYWUDLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid ester
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid ester
Ether
Secondary aliphatic amine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

peptide (CHEBI:6960 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.5	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	132.88 m³·mol⁻¹	ChemAxon
Polarizability	53.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-004i-2321900000-ca0e1fd0441e1f76dfdc	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0002-3212910000-95f4a4b0f3fb4094c744	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-0140900000-2c7454e960056ac34ed5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-2690200000-25feb6ee808beb6ffbba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-2920000000-d8aaab916cacbcd0ddcf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-0000900000-b4425b2ee0ab0fd1890f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f72-1130900000-1b28d43915485a97d315	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000b-7982500000-d9c37f4ac85f5e1f947e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0010900000-b287c0e1e1bfc2974df2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kdj-0122900000-ef4f9d1388b5501b40b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2920000000-3fb5c276551a4fde7e5f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0000900000-e1a82b1fe14960fc79da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-009e-1263900000-e23b604b01333be7cdb9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0890200000-01110f9e1210c08e59aa	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2710.0 Log mg/kg [1500:4800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000295	ACE inhibitors?Angiotensin-converting enzyme (ACE) inhibitors are a class of synthetic chemicals commonly used to treat hypertension and heart failure.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

4 pathwaysPathway Source: PathBank

Moexipril Action Pathway

Moexipril Metabolism Pathway

Moexipril ACE Inhibitor Action Pathway

Moexipril Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	Prediction Confidence Score 0.507 Applicability Domain 0.636 Statistical Significance 2.10e-04 Supporting Reference Compounds 46 E-value 1.63483
Click to view 3D structure	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.486 Applicability Domain 0.636 Statistical Significance 3.20e-04 Supporting Reference Compounds 26 E-value 2.49118
Click to view 3D structure	Angiotensin-converting enzyme	P47820	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.451 Applicability Domain 0.636 Statistical Significance 2.80e-04 Supporting Reference Compounds 24 E-value 2.17978
Click to view 3D structure	Angiotensin-converting enzyme 2	Q5EGZ1	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.507 Statistical Significance 1.80e-04 Supporting Reference Compounds 2 E-value 1.40129
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.446 Statistical Significance 0.0037 Supporting Reference Compounds 38 E-value 28.7264
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.372 Statistical Significance 0.0318 Supporting Reference Compounds 186 E-value 247.405
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.372 Statistical Significance 0.0305 Supporting Reference Compounds 166 E-value 237.284
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.372 Statistical Significance 0.0342 Supporting Reference Compounds 229 E-value 266.556
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.372 Statistical Significance 0.0296 Supporting Reference Compounds 164 E-value 230.745
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.372 Statistical Significance 0.0435 Supporting Reference Compounds 427 E-value 338.644
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.372 Statistical Significance 0.0494 Supporting Reference Compounds 527 E-value 384.575
Click to view 3D structure	Angiotensin-converting enzyme	P09470	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.507 Statistical Significance 0.001 Supporting Reference Compounds 4 E-value 7.86277
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.333 Statistical Significance 0.0361 Supporting Reference Compounds 199 E-value 281.036
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.446 Statistical Significance 0.0112 Supporting Reference Compounds 51 E-value 87.0354
Click to view 3D structure	Renin	P00797	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.507 Statistical Significance 0.018 Supporting Reference Compounds 59 E-value 140.362
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.304 Statistical Significance 0.0493 Supporting Reference Compounds 406 E-value 383.719
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.3 Statistical Significance 0.0107 Supporting Reference Compounds 58 E-value 82.9873
Click to view 3D structure	Nucleoprotein	P0DTC9	Severe acute respiratory syndrome coronavirus 2	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.291 Low confidence Statistical Significance 4.40e-04 Supporting Reference Compounds 1 E-value 3.42537
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.333 Statistical Significance 0.0167 Supporting Reference Compounds 34 E-value 129.697
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.296 Low confidence Statistical Significance 0.0333 Supporting Reference Compounds 234 E-value 259.549
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.296 Low confidence Statistical Significance 0.0467 Supporting Reference Compounds 229 E-value 363.945
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.296 Low confidence Statistical Significance 0.083 Supporting Reference Compounds 562 E-value 645.993
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.35 Statistical Significance 0.0319 Supporting Reference Compounds 139 E-value 248.417
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.372 Statistical Significance 0.091 Supporting Reference Compounds 532 E-value 708.35
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.296 Low confidence Statistical Significance 0.0385 Supporting Reference Compounds 201 E-value 299.72