NAV

Nelivaptan

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Nelivaptan
DrugBank Accession Number
DB12643
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 630.11
Monoisotopic: 629.1598639
Chemical Formula
C30H32ClN3O8S
Synonyms
  • Nelivaptan
External IDs
  • SSR-149,415
  • SSR-149415
  • SSR149415
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Proline and derivatives
Alternative Parents
Alpha amino acid amides / Benzenesulfonamides / Dimethoxybenzenes / Benzenesulfonyl compounds / Indoles and derivatives / Anisoles / Pyrrolidinecarboxamides / Phenoxy compounds / Alkyl aryl ethers / Aralkylamines
show 14 more
Substituents
1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Alpha-amino acid amide / Amine / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide
show 37 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3TY57MQ4OA
CAS number
439687-69-1
InChI Key
NJXZWIIMWNEOGJ-WEWKHQNJSA-N
InChI
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
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
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

References

General References
Not Available
PubChem Compound
9895468
PubChem Substance
347828851
ChemSpider
8071134
BindingDB
50299343
ChEMBL
CHEMBL582857
ZINC
ZINC000042833251
Wikipedia
Nelivaptan

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAnxiety Disorders1
2CompletedTreatmentDepressive Disorder2
2CompletedTreatmentMajor Depressive Disorder (MDD)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0114 mg/mLALOGPS
logP2.89ALOGPS
logP2.69Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)14.81Chemaxon
pKa (Strongest Basic)3.46Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area125.92 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity159.46 m3·mol-1Chemaxon
Polarizability61.84 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0010209000-ce906c59ee62850e3476
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-0320097000-e51aa4930cc23fd80717
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0202529000-bf0d7e9c37f7e0e18b95
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-2000293000-9a2a8e3baf82fd1f519b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0426191000-618b303010e473d430e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f9w-4201593000-53abcd186ae2a1a413b0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-236.5922586
predicted
DarkChem Lite v0.1.0
[M-H]-234.57999
predicted
DeepCCS 1.0 (2019)
[M+H]+257.399823
predicted
DarkChem Lite v0.1.0
[M+H]+236.4754
predicted
DeepCCS 1.0 (2019)
[M+Na]+240.4426656
predicted
DarkChem Lite v0.1.0
[M+Na]+242.45517
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:24 / Updated at February 21, 2021 18:53