Details of the Drug

General Information of Drug (ID: DMUKFJ0)

Drug Name
PMID25776143-Compound-8
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 449.9
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H24ClN5O2
IUPAC Name
N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]cyclopropanecarboxamide
Canonical SMILES
CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=C2C=CC(=C4)Cl)N(N=C3)C)CNC(=O)C5CC5
InChI
InChI=1S/C24H24ClN5O2/c1-14-9-16(5-6-17(14)11-26-23(31)15-3-4-15)24(32)30-13-18-12-27-29(2)22(18)28-20-10-19(25)7-8-21(20)30/h5-10,12,15,28H,3-4,11,13H2,1-2H3,(H,26,31)
InChIKey
DZLYFDUKRUYUIP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
136396729
TTD ID
D0H9AU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vasopressin V1a receptor (V1AR) TT4TFGN V1AR_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vasopressin V1a receptor (V1AR) DTT AVPR1A 8.89E-04 -0.12 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Vasopressin V1a and V1b receptor modulators: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jun;25(6):711-22.