Details of the Drug

General Information of Drug (ID: DMTYKMR)

Drug Name

1-benzhydryl-4-(3,3-diphenylpropyl)piperazine

Synonyms

CHEMBL1081018

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

446.6

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C32H34N2
IUPAC Name: 1-benzhydryl-4-(3,3-diphenylpropyl)piperazine
Canonical SMILES: C1CN(CCN1CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C32H34N2/c1-5-13-27(14-6-1)31(28-15-7-2-8-16-28)21-22-33-23-25-34(26-24-33)32(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,31-32H,21-26H2
InChIKey: CLZJJBZJUIWHJT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	TTFK1JQ	CA2D1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	9.36E-01	-0.03	-0.13
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	2.81E-05	-0.15	-0.68

Molecular Expression Atlas (MEA)

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References

1	Scaffold-based design and synthesis of potent N-type calcium channel blockers. Bioorg Med Chem Lett. 2009 Nov 15;19(22):6467-72.