Details of the Drug

General Information of Drug (ID: DM06JTL)

• Drug Name: Balicatib
• Synonyms: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide

Indication

Disease Entry	ICD 11	Status	REF
Osteoporosis	FB83.0	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 411.5
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C23H33N5O2
  IUPAC Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide
  Canonical SMILES: CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)NCC#N
  InChI: InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
  InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10201696
  CAS Number: 354813-19-7
  DrugBank ID: DB12239
  TTD ID: D01LNG

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	[2]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 15 Disease of the musculoskeletal system/connective tissue
• Disease Class: ICD-11: FA20 Rheumatoid arthritis
• The Studied Tissue: Bone marrow
• The Studied Disease: Osteoporosis [ICD-11:FA20]

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] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7861).
• [2] Current and future treatments of bone metastases. Expert Opin Emerg Drugs. 2008 Dec;13(4):609-27.