Details of the Drug

General Information of Drug (ID: DMTSPVF)

Drug Name
Epoxysuccinate derivative 7
Synonyms PMID25399719-Compound-24
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 462.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C19H15FN4O5S2
IUPAC Name
(2R,3R)-3-[[(2S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Canonical SMILES
C1=CC(=CC=C1C2=CSC(=N2)NC(=O)[C@H](CC3=CSC=N3)NC(=O)[C@H]4[C@@H](O4)C(=O)O)F
InChI
InChI=1S/C19H15FN4O5S2/c20-10-3-1-9(2-4-10)13-7-31-19(23-13)24-16(25)12(5-11-6-30-8-21-11)22-17(26)14-15(29-14)18(27)28/h1-4,6-8,12,14-15H,5H2,(H,22,26)(H,27,28)(H,23,24,25)/t12-,14+,15+/m0/s1
InChIKey
WRGOUJJZKXTKBL-NWANDNLSSA-N
Cross-matching ID
PubChem CID
89737599
TTD ID
D08CGI

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.