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

Drug-Molecule Activity Atlas (DMA)^NEW

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.