Details of the Drug

General Information of Drug (ID: DMVXTIL)

• Drug Name: PMID27998201-Compound-10

Indication

Disease Entry	ICD 11	Status	REF
Osteoporosis	FB83.0	Patented	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 411.5
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C27H29N3O
  IUPAC Name: methyl-[methyl-[4-methyl-2-[3-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide
  Canonical SMILES: CC(C)CC(C1=CC=CC(=C1)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N(C)N(C)C#N
  InChI: InChI=1S/C27H29N3O/c1-20(2)17-26(27(31)30(4)29(3)19-28)25-12-8-11-24(18-25)23-15-13-22(14-16-23)21-9-6-5-7-10-21/h5-16,18,20,26H,17H2,1-4H3
  InChIKey: VUAQQIIYDSXRAP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71813529
  TTD ID: D0BR6D

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

• 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] Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.