Details of the Drug

General Information of Drug (ID: DMXTUE1)

Drug Name
Acyl oxymethyl acrylamide ester derivative 1
Synonyms PMID27977313-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 540.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C23H26F6N2O6
IUPAC Name
2-[[1-[(2-ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
Canonical SMILES
CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C(=C)COC(=O)C1=C(C=CC=C1C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)
InChIKey
PIBIRGYHHYAZIQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56945839
ChEBI ID
CHEMBL3703578
TTD ID
D0Z2MX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytoplasmic thioredoxin reductase (TXNRD1) TTR7UJ3 TRXR1_HUMAN Inhibitor [1]
Glutathione reductase (GR) TTEP6RV GSHR_HUMAN Inhibitor [1]
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References

1 Thioredoxin reductase inhibitors: a patent review.Expert Opin Ther Pat. 2017 May;27(5):547-556.