Details of the Drug

General Information of Drug (ID: DM0BEZS)

Drug Name
Quinapril analogue
Synonyms CHEMBL1162799
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): 3 Molecular Weight (mw) 836.2
Logarithm of the Partition Coefficient (xlogp) 10.7
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C52H78N5O2P+2
IUPAC Name
cyclohexyl-[(cyclohexylamino)-[[(2S)-1-oxo-4-phenyl-1-[3-[[4-(tributylphosphaniumylmethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]amino]methylidene]azanium
Canonical SMILES
CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)[C@H](CCC4=CC=CC=C4)NC(=[NH+]C5CCCCC5)NC6CCCCC6
InChI
InChI=1S/C52H76N5O2P/c1-4-7-35-60(36-8-5-2,37-9-6-3)40-42-29-32-47(33-30-42)53-50(58)49-38-43-23-19-20-24-44(43)39-57(49)51(59)48(34-31-41-21-13-10-14-22-41)56-52(54-45-25-15-11-16-26-45)55-46-27-17-12-18-28-46/h10,13-14,19-24,29-30,32-33,45-46,48-49H,4-9,11-12,15-18,25-28,31,34-40H2,1-3H3,(H2-,53,54,55,56,58)/p+2/t48-,49?/m0/s1
InChIKey
NILAWIULNZSYHS-GIIAILMYSA-P
Cross-matching ID
PubChem CID
91934860
TTD ID
D0DU5S

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 Inhibitor [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 Ace inhibitors as a template for the design of bradykinin B2 receptor antagonists, Bioorg. Med. Chem. Lett. 5(4):367-370 (1995).