Drug Information

General Information
Drug ID
DR00274
Drug Name
Docosahexaenoic acid
Synonyms
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid; (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid; 6217-54-5; AquaGrow Advantage; CCRIS 7670; CHEMBL367149; Cervonic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Docosahexaenoic acid (all-Z); Doxonexent; Eicosapentaenoic acid/docosa-hexaenoic acid; Martek DHA HM; Ropufa 60; UNII-ZAD9OKH9JC; ZAD9OKH9JC; all-Z-Docosahexaenoic acid; all-cis-4,7,10,13,16,19-Docosahexaenoic acid; all-cis-DHA; all-cis-docosa-4,7,10,13,16,19-hexaenoic acid; cis-4,7,10,13,16,19-Docosahexaenoic acid
Drug Type
Small molecular drug
Indication Alzheimer disease [ICD11:8A20] Phase 3 [1]
Structure
3D MOL 2D MOL
Formula
C22H32O2
Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
InChI
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey
MBMBGCFOFBJSGT-KUBAVDMBSA-N
CAS Number
CAS 6217-54-5
Pharmaceutical Properties Molecular Weight 328.5 Topological Polar Surface Area 37.3
Heavy Atom Count 24 Rotatable Bond Count 14
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
XLogP
6.2
PubChem CID
445580
PubChem SID
10299728 ,103445456 ,104046523 ,104086818 ,104179148 ,104634620 ,118048648 ,126524415 ,126621028 ,126655302 ,134350834 ,135028589 ,135651477 ,137003172 ,142339426 ,144205545 ,14924254 ,152101578 ,162180738 ,162227670 ,163659264 ,24893696 ,26754926 ,26754927 ,26754928 ,36888254 ,46391883 ,47515089 ,47515090 ,47885165 ,48184752 ,50110834 ,50110835 ,57404690 ,75281905 ,7850049 ,81063745 ,8144392 ,839059 ,841847 ,85787686 ,8664 ,87568664 ,91695933 ,92165132 ,92298371 ,92309714 ,92719165 ,99300628 ,99302146
ChEBI ID
ChEBI:28125
TTD Drug ID
D0Q5XX
DT(s) Transporting This Drug MFSD2A Transporter Info Major facilitator superfamily domain-containing protein 2A Substrate [2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1051).
2 Mfsd2a Is a Transporter for the Essential -3 Fatty Acid Docosahexaenoic Acid (DHA) in Eye and Is Important for Photoreceptor Cell Development. J Biol Chem. 2016 May 13;291(20):10501-14.

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