Clevidipine (CED0010752)

Record Information

Version

1.0

Creation Date

2016-05-22 07:18:23 UTC

Update Date

2026-08-21 18:52:25 UTC

Accession Number

CHEM020660

Identification

Common Name

Clevidipine

Class

Small Molecule

Description

Clevidipine is an organic compound with the chemical formula C21H23Cl2NO6 and an average molecular weight of 456.32 g/mol. Clevidipine belongs to the hydropyridines, a subclass of pyridines and derivatives within the organic compounds. It is categorized as an organoheterocyclic compound. The substance is found in or released from two recorded sources: household cleaning and consumer products, specifically non electric simulated smoking devices, and healthcare, pharmaceuticals and veterinary products, where it functions as a calcium channel blocker. The recorded route of exposure for this compound is intravenous. Clevidipine acts on four recorded protein targets, serving as a blocker of the following voltage-dependent L-type calcium channel subunits: alpha-1F (CACNA1F), alpha-1S (CACNA1S), alpha-1D (CACNA1D), and alpha-1C (CACNA1C).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Clevidipine butyrate	Kegg
Cleviprex	Kegg
Clevidipine butyric acid	Generator
Butyroxymethyl methyl 4-(2',3'-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate	MeSH
Methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₃Cl₂NO₆

Average Molecular Mass

456.316 g/mol

Monoisotopic Mass

455.090 g/mol

CAS Registry Number

167221-71-8

IUPAC Name

methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

Traditional Name

methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

SMILES

CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC

InChI Identifier

InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3

InChI Key

KPBZROQVTHLCDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Tricarboxylic acid or derivatives
1,2-dichlorobenzene
Chlorobenzene
Acylal
Fatty acid ester
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Secondary amine
Enamine
Azacycle
Secondary aliphatic amine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.0027 g/L	ALOGPS
logP	4.98	ALOGPS
logP	4.09	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	5.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.93 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.93 m³·mol⁻¹	ChemAxon
Polarizability	45.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-006x-9005200000-98df3b31c9d7a0ea8c9b	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0059-0015900000-5d813bb035601f752e65	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000l-0019000000-3e3b6549a7821bc27951	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-059i-9008100000-153ee29cfcb6dfa77efc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dr-9046000000-218219f66c08cdfbbf77	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fu-8193000000-b3a1e799ddf3fccfe407	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9005300000-55fb7a320bd4e785d686	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fri-8019000000-f6a29f367280ef5a5809	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9038000000-73d4443b6ba434fe955f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-0009300000-d9dc6ba0a22d25f76bb0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0239000000-4d5f4e7491bf6796e5a0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-4394000000-13e58fdf70cf215717c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0009100000-f5a663becfb61e994b0a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9004000000-affe81c5e27270212cc7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9021000000-6372b017c8ce4be6be65	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
606.0	Log mg/kg	[340:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
294	Calcium channel blockers	Healthcare, pharmaceuticals & veterinary products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available

Pathways

2 pathways

Clevidipine Action Pathway

Clevidipine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	29.8941
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	39.7031
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1C	Q13936	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1C	O35505	Cavia porcellus	Predicted (SEA)	0.467095
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	4.9045
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	84.3107
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	342.926
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1C	P22002	Rattus norvegicus	Predicted (SEA)	3.34752
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	132.344
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q8BLA8	Mus musculus	Predicted (SEA)	1.94623
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	34.4872
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	241.878
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	153.052
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	118.409
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	98.0122
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	117.007
Click to view 3D structure	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	Q14123	Humans	Predicted (SEA)	8.79696
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	75.8251
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1C	P15381	Oryctolagus cuniculus	Predicted (SEA)	1.71268
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	102.527
Click to view 3D structure	Potassium channel subfamily K member 2	O95069	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1D	P27732	Rattus norvegicus	Predicted (SEA)	1.71268
Click to view 3D structure	Potassium channel subfamily K member 2	Q8HY88	Bos taurus	Predicted (SEA)	0.467095
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	256.357
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	444.675