devazepide   

GtoPdb Ligand ID: 878

Synonyms: BRN 5156082 | L-364,718 | L-364718 | MK-329
Compound class: Synthetic organic
Comment: There is some ambiguity in representations of devazepide in the literature and in other databases. The structure shown here does not specify stereochemistry; however the INN-aligned structure for this compound specifies an 'S' configuration of the amino group in the centre of the molecule, giving systematic name (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (see CHEMBL9506).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 77.56
Molecular weight 408.16
XLogP 4.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cc2c([nH]1)cccc2)NC1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
Isomeric SMILES O=C(c1cc2c([nH]1)cccc2)NC1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)
InChI Key NFHRQQKPEBFUJK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
International Nonproprietary Names
INN number INN
6534 devazepide
Synonyms
BRN 5156082 | L-364,718 | L-364718 | MK-329
Database Links
CAS Registry No. 103420-77-5 (source: Scifinder)
ChEBI CHEBI:4460
ChEMBL Ligand CHEMBL39263
GtoPdb PubChem SID 135650466
PubChem CID 59751
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Wikipedia Devazepide