ContaminantDB: Relcovaptan

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:18:25 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018519

Identification

Common Name

Relcovaptan

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Relcovaptan	MeSH
1-(5-Chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide	MeSH

Chemical Formula

C₂₈H₂₇Cl₂N₃O₇S

Average Molecular Mass

620.500 g/mol

Monoisotopic Mass

619.095 g/mol

CAS Registry Number

150375-75-0

IUPAC Name

(2R)-1-[(2S,3R)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboximidic acid

Traditional Name

(2R)-1-[(2S,3R)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboximidic acid

SMILES

[H][C@@]1(CCCN1C(=O)[C@@]1([H])N(C2=C(C=C(Cl)C=C2)[C@@]1(O)C1=CC=CC=C1Cl)S(=O)(=O)C1=CC(OC)=C(OC)C=C1)C(O)=N

InChI Identifier

InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m1/s1

InChI Key

CEBYCSRFKCEUSW-OKEQGEBHSA-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
Proline or derivatives
Alpha-amino acid amide
Indolecarboxylic acid derivative
Dimethoxybenzene
O-dimethoxybenzene
Alpha-amino acid or derivatives
Benzenesulfonamide
Indole or derivatives
Benzenesulfonyl group
Phenoxy compound
Methoxybenzene
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Phenol ether
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Chlorobenzene
Halobenzene
Benzenoid
Organosulfonic acid amide
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Pyrrolidine
Tertiary alcohol
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Primary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Ether
Organosulfur compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.0039 g/L	ALOGPS
logP	3.01	ALOGPS
logP	1	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	11.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.12 m³·mol⁻¹	ChemAxon
Polarizability	59.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0400059000-4d88c882f572663dbf03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ffy-9700385000-6990742b18a2bf45a9d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9400000000-62ec7dcccb35a675d0f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000039000-92ca1617c8e6dc607e5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0iml-2411393000-8a0d5a981cc99e98bbd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9521210000-2e6d07bd1264e501c676	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

60196272

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Relcovaptan (CHEM018519)

Structure for CHEM018519: Relcovaptan