Details of the Drug

General Information of Drug (ID: DMZSFEP)

Drug Name

FR161282

Synonyms

SCHEMBL6701281; IOISKVCNGOOFMR-UHFFFAOYSA-N; L011765; 1-[2-Oxo-2-(4-methylpiperazino)ethyl]-5-[4-(4'-methyl-2-biphenylylcarbonylamino)benzoyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-one; 5-{4-[2-(4-methylphenyl)benzoylamino]benzoyl}-1-[(4-methyl-1-piperazinyl)carbonylmethyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2(2H)-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

615.7

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C37H37N5O4
IUPAC Name: 2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
Canonical SMILES: CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)N4CCC(=O)N(C5=CC=CC=C54)CC(=O)N6CCN(CC6)C
InChI: InChI=1S/C37H37N5O4/c1-26-11-13-27(14-12-26)30-7-3-4-8-31(30)36(45)38-29-17-15-28(16-18-29)37(46)41-20-19-34(43)42(33-10-6-5-9-32(33)41)25-35(44)40-23-21-39(2)22-24-40/h3-18H,19-25H2,1-2H3,(H,38,45)
InChIKey: IOISKVCNGOOFMR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9873768
TTD ID: D05WHD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vasopressin V2 receptor (V2R)	TTK8R02	V2R_HUMAN	Antagonist	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Nonpeptide vasopressin receptor antagonists: development of selective and orally active V1a, V2 and V1b receptor ligands. Prog Brain Res. 2002;139:197-210.