Details of the Drug

General Information of Drug (ID: DMMIB0R)

• Drug Name: 4-phenyl-6-propylpyrimidine-2-carbonitrile
• Synonyms: CHEMBL1077366; 4-phenyl-6-propylpyrimidine-2-carbonitrile; SCHEMBL4442260

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); 223.27
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H13N3
  IUPAC Name: 4-phenyl-6-propylpyrimidine-2-carbonitrile
  Canonical SMILES: CCCC1=CC(=NC(=N1)C#N)C2=CC=CC=C2
  InChI: InChI=1S/C14H13N3/c1-2-6-12-9-13(17-14(10-15)16-12)11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3
  InChIKey: IUPDRSKJKKTVKP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46882093
  TTD ID: D0B2FE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin K (CTSK)	TTDZN01	CATK_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
Cathepsin K (CTSK)	DTT	CTSK	2.85E-01	-1.14	-2.61

References

• [1] 2-Phenyl-9H-purine-6-carbonitrile derivatives as selective cathepsin S inhibitors. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4447-50.