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
• #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
  TTD ID: D03QMS

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 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

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.