Conivaptan (CED0009472)

Record Information

Version

1.0

Creation Date

2016-05-25 18:23:23 UTC

Update Date

2026-08-22 10:48:36 UTC

SynCED ID

CED0009472

Secondary Accession Numbers

CHEM022195

Identification

Common Name

Conivaptan

Class

Small Molecule

Description

Conivaptan is an organic compound with the formula C32H26N4O2 and an average molecular weight of 498.57 g/mol. Conivaptan belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. It is recorded as being found in or released from two sources: television systems (Electrical & Electronic Equipment) and diuretics (Healthcare, pharmaceuticals & veterinary products). The compound is administered via intravenous exposure. In terms of protein targets, Conivaptan acts as an antagonist of the Vasopressin V2 receptor (AVPR2) and the Vasopressin V1a receptor (AVPR1A).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆N₄O₂

Average Molecular Mass

498.574 g/mol

Monoisotopic Mass

498.206 g/mol

CAS Registry Number

210101-16-9

IUPAC Name

N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10,12-pentaene-9-carbonyl}phenyl)-2-phenylbenzamide

Traditional Name

vaprisol

SMILES

CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1

InChI Identifier

InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

InChI Key

IKENVDNFQMCRTR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	0.0018 g/L	ALOGPS
logP	5.23	ALOGPS
logP	5.44	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.14	ChemAxon
pKa (Strongest Basic)	6.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	150.83 m³·mol⁻¹	ChemAxon
Polarizability	55.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-001i-0902300000-bbe0e959903728fcb9dd	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	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	splash10-0002-0302900000-6919f937d99ae30f7649	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-0904200000-e75a97ac740c34bf49c5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1900000000-6f55bb7a14d7800ba3bf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0100900000-0f42736a94ca90444bd4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0633900000-0ddde7ac59a20f36c648	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7p-4910000000-980164b1ab5bb53b62c3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0101900000-c1f2e78661c9808fefca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-0901500000-5f41dd77313e65019943	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-0900000000-4bb1a973f98966b35a7f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0011900000-6e04a9e57ffbe150e669	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v4j-1922700000-83b2b29e14f1d1ecda1b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v4l-1820900000-af313b1f204951185982	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3883.0 Log mg/kg [2200:6900]	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
CEDs000290	Diuretics?Diuretics are a class of synthetic chemicals designed to promote the excretion of water and electrolytes through urine.	Healthcare, pharmaceuticals & veterinary products	Not Available
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
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	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
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	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

Pathways

1 pathwayPathway Source: PathBank

Conivaptan Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Vasopressin V2 receptor	Q00788	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.558 Applicability Domain 0.754 Statistical Significance 4.10e-04 Supporting Reference Compounds 28 E-value 3.19182
Click to view 3D structure	Vasopressin V2 receptor	P30518	Humans	Predicted (SEA)	Prediction Confidence Score 0.511 Applicability Domain 0.754 Statistical Significance 6.40e-04 Supporting Reference Compounds 58 E-value 4.98235
Click to view 3D structure	Vasopressin V1a receptor	P37288	Humans	Predicted (SEA)	Prediction Confidence Score 0.493 Applicability Domain 0.754 Statistical Significance 8.20e-04 Supporting Reference Compounds 85 E-value 6.38364
Click to view 3D structure	Vasopressin V1a receptor	P30560	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.481 Applicability Domain 0.754 Statistical Significance 6.50e-04 Supporting Reference Compounds 27 E-value 5.0602
Click to view 3D structure	Nucleoprotein	P03418	Human respiratory syncytial virus A (strain A2)	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.374 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Phosphoprotein	P03421	Human respiratory syncytial virus A (strain A2)	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.374 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.754 Statistical Significance 0.0462 Supporting Reference Compounds 1498 E-value 359.43
Click to view 3D structure	Oxytocin receptor	P70536	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.754 Statistical Significance 0.0063 Supporting Reference Compounds 29 E-value 48.7336
Click to view 3D structure	Lipoprotein lipase	P11151	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.295 Low confidence Statistical Significance 5.90e-04 Supporting Reference Compounds 1 E-value 4.5931
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.312 Statistical Significance 0.0413 Supporting Reference Compounds 284 E-value 321.206
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.308 Statistical Significance 0.1664 Supporting Reference Compounds 1274 E-value 1295.8
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.295 Low confidence Statistical Significance 0.1328 Supporting Reference Compounds 758 E-value 1033.76
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.295 Low confidence Statistical Significance 0.1275 Supporting Reference Compounds 779 E-value 992.889
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.295 Low confidence Statistical Significance 0.1157 Supporting Reference Compounds 715 E-value 900.949
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.385 Statistical Significance 0.2054 Supporting Reference Compounds 1245 E-value 1599.33
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.305 Statistical Significance 0.0587 Supporting Reference Compounds 331 E-value 457.053
Click to view 3D structure	Cholecystokinin receptor type A	P30551	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.299 Low confidence Statistical Significance 0.0171 Supporting Reference Compounds 30 E-value 132.889
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.295 Low confidence Statistical Significance 0.1721 Supporting Reference Compounds 961 E-value 1339.47
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.295 Low confidence Statistical Significance 0.1552 Supporting Reference Compounds 934 E-value 1208.45
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.295 Low confidence Statistical Significance 0.1457 Supporting Reference Compounds 785 E-value 1134.11
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.295 Low confidence Statistical Significance 0.166 Supporting Reference Compounds 1029 E-value 1292.69
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.295 Low confidence Statistical Significance 0.1384 Supporting Reference Compounds 797 E-value 1077.67
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.295 Low confidence Statistical Significance 0.1958 Supporting Reference Compounds 1301 E-value 1523.98
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.295 Low confidence Statistical Significance 0.1714 Supporting Reference Compounds 1017 E-value 1334.65
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.295 Low confidence Statistical Significance 0.1279 Supporting Reference Compounds 705 E-value 996.003