ContaminantDB: Nelivaptan

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:13:24 UTC

Update Date

2016-11-09 01:16:00 UTC

Accession Number

CHEM019514

Identification

Common Name

Nelivaptan

Class

Small Molecule

Description

Nelivaptan has been used in trials studying the treatment of Anxiety Disorders, Depressive Disorder, and Major Depressive Disorder.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-(5-Chloro-1-((2,4-dimethoxyphenyl)sulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)-4-hydroxy-N,N-dimethyl-2-pyrrolidinecarboxamide	MeSH
SR-149415SSR-149415Nelivaptan	ChEMBL
(2S,4R)-1-[(3R)-5-chloro-1-(2,4-Dimethoxyphenyl)sulphonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide	Generator
(2S,4R)-1-[(3R)-5-Chloro-1-(2,4-dimethoxybenzenesulphonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide	Generator

Chemical Formula

C₃₀H₃₂ClN₃O₈S

Average Molecular Mass

630.110 g/mol

Monoisotopic Mass

629.160 g/mol

CAS Registry Number

439687-69-1

IUPAC Name

(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxybenzenesulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

Traditional Name

nelivaptan

SMILES

[H][C@]1(O)CN([C@@]([H])(C1)C(=O)N(C)C)[C@@]1(C(=O)N(C2=C1C=C(Cl)C=C2)S(=O)(=O)C1=C(OC)C=C(OC)C=C1)C1=CC=CC=C1OC

InChI Identifier

InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1

InChI Key

NJXZWIIMWNEOGJ-WEWKHQNJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Ketone
Tertiary amine
Cyclic ketone
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.011 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.69	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	3.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.46 m³·mol⁻¹	ChemAxon
Polarizability	61.84 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	splash10-03di-0000039000-ecf039cbd5795aa10e39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0100091000-9017573c2f5595270188	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ug0-0001290000-a2c6384539d355c3e7d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000029000-e25260ecd99faf19a031	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-024j-0000192000-33b72772c2135ca31e1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7k-9310110000-05e282218f023dee7909	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

DB12643

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

Nelivaptan

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9895468

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

Nelivaptan (CHEM019514)

Structure for CHEM019514: Nelivaptan