Details of the Drug

General Information of Drug (ID: DMICUQK)

• Drug Name: (S)-1-benzylcyclopentyl 1-oxohexan-2-ylcarbamate
• Synonyms: CHEMBL117658; 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE; 2auz; (S)-1-benzylcyclopentyl 1-oxohexan-2-ylcarbamate; BDBM50148292; DB07593; 1-benzylcyclopentyl [(1S)-1-formylpentyl]carbamate; 1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate; ((S)-1-Formyl-pentyl)-carbamic acid 1-benzyl-cyclopentyl ester

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); 317.4
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H27NO3
  IUPAC Name: (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate
  Canonical SMILES: CCCC[C@@H](C=O)NC(=O)OC1(CCCC1)CC2=CC=CC=C2
  InChI: InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
  InChIKey: ONABDOMWRCXLPX-KRWDZBQOSA-N
• Cross-matching ID:
  PubChem CID: 10062714
  DrugBank ID: DB07593
  TTD ID: D0VE0F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin B (CTSB)	TTF2LRI	CATB_HUMAN	Inhibitor	[1]
Cathepsin K (CTSK)	TTDZN01	CATK_HUMAN	Inhibitor	[1]
Cathepsin L (CTSL)	TT36ETB	CATL1_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] Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors Bioorg Med Chem Lett. 2006 Feb 15;16(4):978-83.