Details of the Drug

General Information of Drug (ID: DMCF6M8)

Drug Name
Epoxysuccinate derivative 4
Synonyms PMID25399719-Compound-21
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 421.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H20FN3O5S
IUPAC Name
(2S,3S)-3-[[(2S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)F)NC(=O)[C@@H]3[C@H](O3)C(=O)O
InChI
InChI=1S/C19H20FN3O5S/c1-9(2)7-12(21-17(25)14-15(28-14)18(26)27)16(24)23-19-22-13(8-29-19)10-3-5-11(20)6-4-10/h3-6,8-9,12,14-15H,7H2,1-2H3,(H,21,25)(H,26,27)(H,22,23,24)/t12-,14-,15-/m0/s1
InChIKey
WVMZJHSGEWZNEO-QEJZJMRPSA-N
Cross-matching ID
PubChem CID
71679021
TTD ID
D05LZV

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.