Details of the Drug

General Information of Drug (ID: DMD4N2F)

Drug Name

Devazepide

Synonyms

DEVAZEPIDE; 103420-77-5; MK-329; Devazepidum; Devazepida; MK 329; L-364,718; UNII-JE6P7QY7NH; L 364718; (S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)indole-2-carboxamide; JE6P7QY7NH; CHEMBL9506; CHEBI:4460; L-364718; 3(S)-(-)-1,3-Dihydro-3-(2-indolecarbonylamino)-1-methyl-5-phenyl-2H-(1,4)benzodiazepin-2-one; NCGC00159551-01; DSSTox_RID_81331; DSSTox_CID_26092; DSSTox_GSID_46092; 1H-Indole-2-carboxamide,

Indication

Disease Entry	ICD 11	Status	REF
Gastrointestinal disease	DE2Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

408.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C25H20N4O2
IUPAC Name: N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
Canonical SMILES: CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5
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)/t23-/m1/s1
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N

Cross-matching ID

PubChem CID: 443375
ChEBI ID: CHEBI:4460
CAS Number: 103420-77-5
TTD ID: D05QBF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Gastrointestinal disease

ICD Disease Classification

DE2Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 878).
2	Privileged structures: a useful concept for the rational design of new lead drug candidates. Mini Rev Med Chem. 2007 Nov;7(11):1108-19.