Details of the Drug

General Information of Drug (ID: DM61NFD)

Drug Name
PD-157667
Synonyms CHEMBL78017; PD-157667; SCHEMBL7307021; pd157667; BDBM50071611
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 468.7
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C32H40N2O
IUPAC Name
6-(azepan-1-ylmethyl)-2-(4,4-diphenylbutyl)-3,4-dihydro-1H-isoquinolin-5-ol
Canonical SMILES
C1CCCN(CC1)CC2=C(C3=C(CN(CC3)CCCC(C4=CC=CC=C4)C5=CC=CC=C5)C=C2)O
InChI
InChI=1S/C32H40N2O/c35-32-29(25-33-20-9-1-2-10-21-33)18-17-28-24-34(23-19-31(28)32)22-11-16-30(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-8,12-15,17-18,30,35H,1-2,9-11,16,19-25H2
InChIKey
SBYWDPHGZJEZBN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9956291
ChEBI ID
CHEMBL78017
TTD ID
D03QMS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Inhibitor [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
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) DTT CACNA1B 9.07E-01 7.11E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological activity of substituted bis-(4-hydroxyphenyl)methanes as N-type calcium channel blockers. Bioorg Med Chem Lett. 1999 Aug 16;9(16):2447-52.