Details of the Drug

General Information of Drug (ID: DMAQX4K)

• Drug Name: (S)-tert-butyl 1-oxohexan-2-ylcarbamate
• Synonyms: CHEMBL96875; ((S)-1-Formyl-pentyl)-carbamic acid tert-butyl ester; BML-244; (S)-tert-butyl 1-oxohexan-2-ylcarbamate; Carbamic acid, [(1S)-1-formylpentyl]-, 1,1-dimethylethyl ester; SCHEMBL3285479; CTK0G6629; OBMGXPJNZKYOQY-VIFPVBQESA-N; ZINC13588585; BDBM50137790; AKOS030572335; tert-butyl(1S)-1-formylpentylcarbamate; CCG-207873; 2(S)-(tert-Butoxycarbonylamino)hexanal; tert-butyl (1S)-1-formylpentylcarbamate; (2S)-2-(tert-Butoxycarbonylamino)hexanal; (S)-2-(tert-butoxycarbonylamino)-5-methylpentanal

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); 215.29
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C11H21NO3
  IUPAC Name: tert-butyl N-[(2S)-1-oxohexan-2-yl]carbamate
  Canonical SMILES: CCCC[C@@H](C=O)NC(=O)OC(C)(C)C
  InChI: InChI=1S/C11H21NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1
  InChIKey: OBMGXPJNZKYOQY-VIFPVBQESA-N
• Cross-matching ID:
  PubChem CID: 10420833
  TTD ID: D0T7QF

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 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.