Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1991)
Drug Name
Icosapentum
Synonyms
Eicosapentaenoic acid; Icosapent; Icosapent [INN]; Icosapentaenoic acid; Icosapento; Cis-5,8,11,14,17-eicosapentaenoic acid; Timnodonic acid; (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid; (all-Z)-5,8,11,14,17-Eicosapentaenoic acid; 10417-94-4; 5,8,11,14,17-EICOSAPENTAENOIC ACID; 5,8,11,14,17-Icosapentaenoic acid; 5Z,8Z,11Z,14Z,17Z-Eicosapentaenoic acid; AAN7QOV9EA; C20:5 omega-3; CCRIS 3279; CHEBI:28364; CHEMBL460026; EPA; UNII-AAN7QOV9EA; cis-5,8,11,14,17-Eicosapentaenoic acid
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 302.5 Topological Polar Surface Area 37.3
Heavy Atom Count 22 Rotatable Bond Count 13
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
446284
ChEBI ID
CHEBI:28364
CAS Number
10417-94-4
Formula
C20H30O2
Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
InChI
1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey
JAZBEHYOTPTENJ-JLNKQSITSA-N
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Prostaglandin G/H synthase 1 (COX-1) DME0091 Homo sapiens
PGH1_HUMAN
1.14.99.1
[2]
Prostaglandin G/H synthase 2 (COX-2) DME0114 Homo sapiens
PGH2_HUMAN
1.14.99.1
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Prostaglandin G/H synthase 1 (COX-1) DME0091 Km = 0.0012 microM
PGH1_HUMAN
[2]
Prostaglandin G/H synthase 2 (COX-2) DME0114 Km = 0.0012 microM
PGH2_HUMAN
[2]
References
1 DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (id: DB00159)
2 Divergent cyclooxygenase responses to fatty acid structure and peroxide level in fish and mammalian prostaglandin H synthases. FASEB J. 2006 Jun;20(8):1097-108.

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