Details of the Drug

General Information of Drug (ID: DMQRHMT)

Drug Name	PD-29361
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	496.6
	Logarithm of the Partition Coefficient (xlogp)	4.9
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C31H36N4O2 IUPAC Name 5-[[8-hydroxy-7-(piperidin-1-ylmethyl)isoquinolin-5-yl]methyl]-7-(piperidin-1-ylmethyl)quinolin-8-ol Canonical SMILES C1CCN(CC1)CC2=C(C3=C(C=CC=N3)C(=C2)CC4=CC(=C(C5=C4C=CN=C5)O)CN6CCCCC6)O InChI InChI=1S/C31H36N4O2/c36-30-24(20-34-12-3-1-4-13-34)17-22(26-9-11-32-19-28(26)30)16-23-18-25(21-35-14-5-2-6-15-35)31(37)29-27(23)8-7-10-33-29/h7-11,17-19,36-37H,1-6,12-16,20-21H2 InChIKey WJEZXIYONPULSN-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 136180343 TTD ID D0G6HZ

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]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Synthesis and structure-activity relationship of substituted 1,2,3,4-tetrahydroisoquinolines as N-type calcium channel blockers. Bioorg Med Chem Lett. 1998 Sep 22;8(18):2415-8.