Details of the Drug

General Information of Drug (ID: DMBA15J)

Drug Name
PD-32577
Synonyms PD-32577; CHEMBL421719; BDBM50080296
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 450.7
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H42N2O2
IUPAC Name
2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]propan-2-yl]phenol
Canonical SMILES
CC(C)(C1=CC(=C(C=C1)O)CN2CCCCCC2)C3=CC(=C(C=C3)O)CN4CCCCCC4
InChI
InChI=1S/C29H42N2O2/c1-29(2,25-11-13-27(32)23(19-25)21-30-15-7-3-4-8-16-30)26-12-14-28(33)24(20-26)22-31-17-9-5-6-10-18-31/h11-14,19-20,32-33H,3-10,15-18,21-22H2,1-2H3
InChIKey
GHZGEEOGCPBASL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44460434
TTD ID
D08RJC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha Cav1.2 (CACNA1C) TTZIFHC CAC1C_HUMAN Inhibitor [1]
Voltage-gated calcium channel alpha Cav1.3 (CACNA1D) TT7RGTM CAC1D_HUMAN Inhibitor [1]
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Inhibitor [1]
Voltage-gated potassium channel Kv7.2 (KCNQ2) TTPXI3S KCNQ2_HUMAN Inhibitor [1]
Voltage-gated potassium channel Kv7.3 (KCNQ3) TTIVDM3 KCNQ3_HUMAN Inhibitor [1]
Voltage-gated sodium channel alpha Nav1.8 (SCN10A) TT90XZ8 SCNAA_HUMAN Inhibitor [1]
Voltage-gated sodium channel alpha Nav1.9 (SCN11A) TTN9VTF SCNBA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.