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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 372.5
Logarithm of the Partition Coefficient (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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.