devazepide   Click here for help

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).
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
6534 devazepide
Synonyms Click here for help
BRN 5156082 | L-364,718 | L-364718 | MK-329
Database Links Click here for help
Specialist databases
GPCRdb Ligand devazepide
Other databases
CAS Registry No. 103420-77-5 (source: Scifinder)
ChEMBL Ligand CHEMBL39263
GtoPdb PubChem SID 135650466
PubChem CID 59751
Search Google for chemical match using the InChIKey NFHRQQKPEBFUJK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NFHRQQKPEBFUJK
Search PubMed clinical trials devazepide
Search PubMed titles devazepide
Search PubMed titles/abstracts devazepide
UniChem Compound Search for chemical match using the InChIKey NFHRQQKPEBFUJK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NFHRQQKPEBFUJK-UHFFFAOYSA-N
Wikipedia Devazepide