Drug Information

Drug General Information
Drug ID
D05AVX
Former ID
DNC005434
Drug Name
Heptane-2,3-dione
Drug Type
Small molecular drug
Indication Discovery agent Investigative [527510]
Structure
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2D MOL

3D MOL
Formula
C7H12O2
Canonical SMILES
CCCCC(=O)C(=O)C
InChI
1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
InChIKey
FJPGAMCQJNLTJC-UHFFFAOYSA-N
PubChem Compound ID
60983
Target and Pathway
Target(s) Liver carboxylesterase Target Info Inhibitor [527510]
KEGG Pathway Drug metabolism - other enzymes
Metabolic pathways
Pathway Interaction Database E2F transcription factor network
WikiPathways NRF2 pathway
Nuclear Receptors Meta-Pathway
Heroin metabolism
Irinotecan Pathway
Fluoropyrimidine Activity
Phase I biotransformations, non P450
References
Ref 527510J Med Chem. 2005 Apr 21;48(8):2906-15.Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.
Ref 527510J Med Chem. 2005 Apr 21;48(8):2906-15.Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.

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