Details of the Drug

General Information of Drug (ID: DM49FU0)

Drug Name
Epoxysuccinate derivative 9
Synonyms PMID25399719-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 445.4
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C19H16FN5O5S
IUPAC Name
(2R,3R)-3-[[(2S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Canonical SMILES
C1=CC(=CC=C1C2=CSC(=N2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H]4[C@@H](O4)C(=O)O)F
InChI
InChI=1S/C19H16FN5O5S/c20-10-3-1-9(2-4-10)13-7-31-19(24-13)25-16(26)12(5-11-6-21-8-22-11)23-17(27)14-15(30-14)18(28)29/h1-4,6-8,12,14-15H,5H2,(H,21,22)(H,23,27)(H,28,29)(H,24,25,26)/t12-,14+,15+/m0/s1
InChIKey
LWEKDSQGUMPMSP-NWANDNLSSA-N
Cross-matching ID
PubChem CID
73356676
TTD ID
D03ZOR

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.