Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00488)
Name
Omega-3 carboxylic acid
Synonyms    Click to Show/Hide the Synonyms of This API
Epanova; Omega-3 Fatty Acids; Fatty Acids, Omega-3; n-3 PUFA; n-3 Polyunsaturated Fatty Acid; n-3 PUFAs; Omega-3 Polyunsaturates; Polyunsaturated Fatty Acids (PUFAs); F005100000
Clinical Status
Approved
Disease Indication Hypertriglyceridaemia ICD-11: 5C80 [1]
PubChem CID
56842239
Formula
C60H92O6
Canonical SMILES
CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O
InChI
1S/C22H32O2.C20H30O2.C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-
InChIKey
QPEOIOLHJXXJFN-GNGJDXFDSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=56842239"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 909.4 Topological Polar Surface Area 112
XlogP N.A. Complexity 1160
Heavy Atom Count 66 Rotatable Bond Count 40
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
Full List of Drug Formulations (DFMs) Containing This API
          Omega-3 carboxylic acid 1000 mg capsule Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Alpha.-tocopherol; Butyl alcohol; Ethyl acrylate; Isopropyl alcohol; Sorbitol; Ferric oxide red; Glycerin; Propylene glycol; Talc; Titanium dioxide; Water; Carboxymethylcellulose sodium; Polysorbate 80; Gelatin; Methacrylic acid - methyl methacrylate copolymer (1:1); Shellac
                   Dosage Form Oral Capsule
                   Company AstraZeneca
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Alpha-tocopherol DIG Info Glutathione S-transferase P (IC50 = 500 nM) [2]
Ethyl acrylate DIG Info NFE2-related factor 2 (EC50 = 5110 nM) [3]
Isopropyl alcohol DIG Info Lymphoma P388/ADR cells (IC50 = 0.22 uM) [4]
Propylene glycol DIG Info Albendazole monooxygenase (Inhibition ratio < 20 %) [5]
Carboxymethylcellulose sodium DIG Info Albendazole monooxygenase (EC50 = 12.6 uM) [6]
Polysorbate 80 DIG Info Prostaglandin G/H synthase 1 (IC50 = 1 uM) [7]
References
1 FDA label for approved omega-3 carboxylic acid from the official website of the U.S. Food and Drug Administration.
2 Reviewing Hit Discovery Literature for Difficult Targets: Glutathione Transferase Omega-1 as an Example. J Med Chem. 2018 Sep 13; 61(17):7448-7470.
3 A novel chalcone derivative as Nrf2 activator attenuates learning and memory impairment in a scopolamine-induced mouse model. Eur J Med Chem. 2020 Jan 1; 185:111777.
4 Synthesis and evaluation of dihydropyrroloquinolines that selectively antagonize P-glycoprotein. J Med Chem. 2004 Mar 11; 47(6):1413-22.
5 Pharmaceutical excipients inhibit cytochrome P450 activity in cell free systems and after systemic administration. Eur J Pharm Biopharm. 2008 Sep;70(1):279-88.
6 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
7 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.

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