mozavaptan   Click here for help

GtoPdb Ligand ID: 2197

Synonyms: OPC 31260 | OPC-31260 | OPC31260
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 52.65
Molecular weight 427.23
XLogP 4.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCCC(c2c1cccc2)N(C)C)c1ccc(cc1)NC(=O)c1ccccc1C
Isomeric SMILES O=C(N1CCCC(c2c1cccc2)N(C)C)c1ccc(cc1)NC(=O)c1ccccc1C
InChI InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
InChI Key WRNXUQJJCIZICJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-(5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
International Nonproprietary Names Click here for help
INN number INN
8248 mozavaptan
Synonyms Click here for help
OPC 31260 | OPC-31260 | OPC31260
Database Links Click here for help
BindingDB Ligand 50028857
CAS Registry No. 137975-06-5 (source: Scifinder)
ChEMBL Ligand CHEMBL420762
DrugCentral Ligand 4004
GtoPdb PubChem SID 135650774
PubChem CID 119369
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