Nelivaptan

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

Identification

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Name
Nelivaptan
Accession Number
DB12643
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
SSR-149,415 / SSR-149415 / SSR149415
Categories
Not Available
UNII
3TY57MQ4OA
CAS number
439687-69-1
Weight
Average: 630.11
Monoisotopic: 629.1598639
Chemical Formula
C30H32ClN3O8S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAnxiety Disorders1
2CompletedTreatmentDepressive Disorders2
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Proline or derivatives / Alpha-amino acid amide / M-dimethoxybenzene / Dimethoxybenzene / Benzenesulfonamide / Benzenesulfonyl group / Indole or derivatives / Phenoxy compound / Anisole / Pyrrolidine-2-carboxamide
show 37 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:24 / Updated on June 04, 2019 07:40