Details of the Drug

General Information of Drug (ID: DMS42TN)

• Drug Name: 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile
• Synonyms: CHEMBL1077194; 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile

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); 257.37
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H23N3
  IUPAC Name: 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile
  Canonical SMILES: CCCC1=CC(=NC(=N1)C#N)C2CCCCCCC2
  InChI: InChI=1S/C16H23N3/c1-2-8-14-11-15(19-16(12-17)18-14)13-9-6-4-3-5-7-10-13/h11,13H,2-10H2,1H3
  InChIKey: AWOXPJKLDJGFMS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46881498
  TTD ID: D01JGB

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]
Cathepsin S (CTSS)	TTUMQVO	CATS_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] Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1524-7.