Details of the Drug

General Information of Drug (ID: DMMETW5)

Drug Name
Epoxysuccinate derivative 3
Synonyms PMID25399719-Compound-20
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.32
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H18F2N2O5
IUPAC Name
(2R,3R)-3-[[(2S)-1-(2,6-difluoroanilino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)NC1=C(C=CC=C1F)F)NC(=O)[C@H]2[C@@H](O2)C(=O)O
InChI
InChI=1S/C16H18F2N2O5/c1-7(2)6-10(19-15(22)12-13(25-12)16(23)24)14(21)20-11-8(17)4-3-5-9(11)18/h3-5,7,10,12-13H,6H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t10-,12+,13+/m0/s1
InChIKey
RZWURLBUPSDTKT-CYZMBNFOSA-N
Cross-matching ID
PubChem CID
71818387
TTD ID
D0WS4U

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.