Details of the Drug

General Information of Drug (ID: DMQM6ZS)

Drug Name
Epoxysuccinate derivative 6
Synonyms PMID25399719-Compound-23
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 361.4
Topological Polar Surface Area (xlogp) 0.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H15N3O5S
IUPAC Name
(2S,3S)-3-[[(2S)-1-anilino-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Canonical SMILES
C1=CC=C(C=C1)NC(=O)[C@H](CC2=CSC=N2)NC(=O)[C@@H]3[C@H](O3)C(=O)O
InChI
InChI=1S/C16H15N3O5S/c20-14(18-9-4-2-1-3-5-9)11(6-10-7-25-8-17-10)19-15(21)12-13(24-12)16(22)23/h1-5,7-8,11-13H,6H2,(H,18,20)(H,19,21)(H,22,23)/t11-,12-,13-/m0/s1
InChIKey
SLAUAVANSQIASN-AVGNSLFASA-N
Cross-matching ID
PubChem CID
71817936
TTD ID
D0KA3L

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 An updated patent review of calpain inhibitors (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):17-31.
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.