Details of the Drug

General Information of Drug (ID: DMR1MCD)

Drug Name
PMID12723943C12
Synonyms GTPL666; BDBM50127442
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 579.7
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C34H41N7O2
IUPAC Name
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]urea
Canonical SMILES
CCCN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)N4CCN(CC4)C5=CN=CC=C5)C6CCCCC6
InChI
InChI=1S/C34H41N7O2/c1-2-19-41-30-13-7-6-12-29(30)31(25-9-4-3-5-10-25)37-32(33(41)42)38-34(43)36-26-14-16-27(17-15-26)39-20-22-40(23-21-39)28-11-8-18-35-24-28/h6-8,11-18,24-25,32H,2-5,9-10,19-23H2,1H3,(H2,36,38,43)
InChIKey
AIHOVEHIRAAXQV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10281725
TTD ID
D0U4SG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B2 bradykinin receptor (BDKRB2) TTGY8IW BKRB2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
B2 bradykinin receptor (BDKRB2) DTT BDKRB2 6.64E-04 -0.24 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Benzodiazepines as potent and selective bradykinin B1 antagonists. J Med Chem. 2003 May 8;46(10):1803-6.