Details of the Drug

General Information of Drug (ID: DM6X430)

• Drug Name: SJA-6017
• Synonyms: Calpain Inhibitor VI; SJA-6017; SJA6017; N-(4-Fluorophenylsulfonyl)-L-Valyl-L-Leucinal; CHEMBL288365; SCHEMBL1907361; ZINC1544687; BDBM50114340; J-012283; (S)-2-(4-fluorophenylsulfonamido)-3-methyl-N-((S)-4-methyl-1-oxopentan-2-yl)butanamide; (S)-2-(4-Fluoro-benzenesulfonylamino)-N-((S)-1-formyl-3-methyl-butyl)-3-methyl-butyramide
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 372.5
  Topological Polar Surface Area (xlogp); 3
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C17H25FN2O4S
  IUPAC Name: (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
  Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](C(C)C)NS(=O)(=O)C1=CC=C(C=C1)F
  InChI: InChI=1S/C17H25FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,10-12,14,16,20H,9H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
  InChIKey: WSJWUIDLGZAXID-HOCLYGCPSA-N
• Cross-matching ID:
  PubChem CID: 9885817
  CAS Number: 190274-53-4
  TTD ID: D06VTU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calpain-2 (CAPN2)	TTG5QB7	CAN2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Calpain-2 (CAPN2)	DTT	CAPN2	5.15E-14	0.35	1.04

References

• [1] Synthesis, biological evaluation and molecular modelling of N-heterocyclic dipeptide aldehydes as selective calpain inhibitors. Bioorg Med Chem. 2008 Jul 15;16(14):6911-23.
• [2] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
• [3] An updated patent review of calpain inhibitors (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):17-31.