Nelivaptan
Star1
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
- Weight
- Average: 630.11
Monoisotopic: 629.1598639 - Chemical Formula
- C30H32ClN3O8S
- Synonyms
- Nelivaptan
- External IDs
- SSR-149,415
- SSR-149415
- SSR149415
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 9895468
- PubChem Substance
- 347828851
- ChemSpider
- 8071134
- BindingDB
- 50299343
- ChEMBL
- CHEMBL582857
- ZINC
- ZINC000042833251
- Wikipedia
- Nelivaptan
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Anxiety Disorders 1 2 Completed Treatment Depressive Disorder 2 2 Completed Treatment Major 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
Property Value Source Water Solubility 0.0114 mg/mL 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 - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 236.5922586 predictedDarkChem Lite v0.1.0 [M-H]- 234.57999 predictedDeepCCS 1.0 (2019) [M+H]+ 257.399823 predictedDarkChem Lite v0.1.0 [M+H]+ 236.4754 predictedDeepCCS 1.0 (2019) [M+Na]+ 240.4426656 predictedDarkChem Lite v0.1.0 [M+Na]+ 242.45517 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:24 / Updated at February 21, 2021 18:53