Details of the Drug

General Information of Drug (ID: DMDYZ9K)

• Drug Name: N-(3,3-diphenyl-propyl)-nicotinamide
• Synonyms: N-(3,3-diphenyl-propyl)-nicotinamide; N-(3,3-diphenylpropyl)pyridine-3-carboxamide; CHEMBL560537; N-(3,3-Diphenylpropyl)Nicotinamide; 3i1y; AC1MS8VU; Oprea1_527290; Oprea1_467641; SCHEMBL5947875; AC1Q5P23; MolPort-001-843-393; ZINC4401896; STK414850; BDBM50297413; AKOS000975778; MCULE-6217519118; ST45002043; N-(3,3-diphenylpropyl)-3-pyridylcarboxamide; SR-01000509857; SR-01000509857-1

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 316.4
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C21H20N2O
  IUPAC Name: N-(3,3-diphenylpropyl)pyridine-3-carboxamide
  Canonical SMILES: C1=CC=C(C=C1)C(CCNC(=O)C2=CN=CC=C2)C3=CC=CC=C3
  InChI: InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
  InChIKey: GDHXZIQAOUBZCC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3530525
  CAS Number: 303064-42-8
  TTD ID: D08HUX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Soluble epoxide hydrolase (EPHX2)	TT7WVHI	HYES_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
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	8.78E-01	-0.1	-0.27
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	4.40E-02	-0.18	-0.42

References

• [1] Structure-based optimization of arylamides as inhibitors of soluble epoxide hydrolase. J Med Chem. 2009 Oct 8;52(19):5880-95.