Drug General Information
Drug ID
D0O8XG
Former ID
DNC011473
Drug Name
Acetic acid 2-hept-3-ynylsulfanyl-phenyl ester
Drug Type
Small molecular drug
Indication Discovery agent Investigative [534753]
Structure
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2D MOL

3D MOL

Formula
C15H18O2S
Canonical SMILES
CCCC#CCCSC1=CC=CC=C1OC(=O)C
InChI
1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-4,9,12H2,1-2H3
InChIKey
DWPABKWGLDPTEB-UHFFFAOYSA-N
PubChem Compound ID
Target and Pathway
Target(s) Prostaglandin G/H synthase 1 Target Info Inhibitor [534753]
BioCyc Pathway C20 prostanoid biosynthesis
KEGG Pathway Arachidonic acid metabolism
Metabolic pathways
Platelet activation
Serotonergic synapse
NetPath Pathway TGF_beta_Receptor Signaling Pathway
PANTHER Pathway Inflammation mediated by chemokine and cytokine signaling pathway
PathWhiz Pathway Arachidonic Acid Metabolism
WikiPathways Prostaglandin Synthesis and Regulation
Arachidonic acid metabolism
Phase 1 - Functionalization of compounds
Eicosanoid Synthesis
Selenium Micronutrient Network
References
Ref 534753J Med Chem. 1998 Nov 19;41(24):4800-18.Covalent modification of cyclooxygenase-2 (COX-2) by 2-acetoxyphenyl alkyl sulfides, a new class of selective COX-2 inactivators.
Ref 534753J Med Chem. 1998 Nov 19;41(24):4800-18.Covalent modification of cyclooxygenase-2 (COX-2) by 2-acetoxyphenyl alkyl sulfides, a new class of selective COX-2 inactivators.

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