Details of the Drug

General Information of Drug (ID: DMOG37L)

• Drug Name: N,4-dibenzhydrylpiperazine-1-carboxamide
• Synonyms: CHEMBL599217; 381248-72-2; SCHEMBL3396540; CTK1A9093; DTXSID50435823; PPVBMJIAJXVQFX-UHFFFAOYSA-N; AKOS029837741; 1-Piperazinecarboxamide, N,4-bis(diphenylmethyl)-; 4-Benzhydryl-piperazine-1-carboxylic acid benzhydryl amide; 1-[(diphenylmethyl)aminocarbonyl]-4-(diphenylmethyl) piperazine

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 461.6
  Logarithm of the Partition Coefficient (xlogp); 5.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C31H31N3O
  IUPAC Name: N,4-dibenzhydrylpiperazine-1-carboxamide
  Canonical SMILES: C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC(C4=CC=CC=C4)C5=CC=CC=C5
  InChI: InChI=1S/C31H31N3O/c35-31(32-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26)34-23-21-33(22-24-34)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2,(H,32,35)
  InChIKey: PPVBMJIAJXVQFX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10115592
  CAS Number: 381248-72-2
  TTD ID: D0H2VW

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]

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

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.