Details of the Drug

General Information of Drug (ID: DM8A64W)

Drug Name

NP-118809

Synonyms

41332-24-5; NP118809; Z-160; 1-[4-(Diphenylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone; UNII-TX3R141LEP; TX3R141LEP; CHEMBL604710; Piperazine, 1-(diphenylmethyl)-4-(1-oxo-3,3-diphenylpropyl)-; 1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one; AC1NLRM8; GTPL7765; SCHEMBL4180792; CTK1D3910; DTXSID70407284; VCPMZDWBEWTGNW-UHFFFAOYSA-N; MolPort-001-545-055; EX-A2422; BCP08259; KS-00000T6R; ZINC20509316; 3934AH; STK411255; AKOS003297641; MK-6721; DB12743; MCULE-3294187169; CS-1361; API0014038; ACM41332245

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Discontinued in Phase 2	[1]
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Therapeutic Class

Analgesics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

460.6

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C32H32N2O
IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one
Canonical SMILES: C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)CC(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2
InChIKey: VCPMZDWBEWTGNW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4988454
CAS Number: 41332-24-5
DrugBank ID: DB12743
TTD ID: D06FSC

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800016715)
2	Scaffold-based design and synthesis of potent N-type calcium channel blockers. Bioorg Med Chem Lett. 2009 Nov 15;19(22):6467-72.