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]
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
ChEBI ID
CHEMBL604710
CAS Number
41332-24-5
UNII
TX3R141LEP
DrugBank ID
DB12743
TTD ID
D06FSC
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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 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) 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.