Details of the Drug

General Information of Drug (ID: DME1304)

Drug Name
5S-HPETE
Synonyms 5-(S)-hydroperoxyeicosatetraenoic acid; 5S-HpETE
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 336.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H32O4
IUPAC Name
(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
Canonical SMILES
CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO
InChI
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
InChIKey
JNUUNUQHXIOFDA-JGKLHWIESA-N
Cross-matching ID
PubChem CID
5280778
ChEBI ID
CHEBI:15632
CAS Number
71774-08-8
TTD ID
D0Q2LG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxoeicosanoid receptor 1 (OXER1) TT7WBSV OXER1_HUMAN Agonist [2]
Transient receptor potential cation channel V1 (TRPV1) TTMI6F5 TRPV1_HUMAN Activator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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: 2483).
2 TG1019/OXE, a Galpha(i/o)-protein-coupled receptor, mediates 5-oxo-eicosatetraenoic acid-induced chemotaxis. Biochem Biophys Res Commun. 2005 Sep 9;334(4):987-95.
3 Direct activation of capsaicin receptors by products of lipoxygenases: endogenous capsaicin-like substances. Proc Natl Acad Sci U S A. 2000 May 23;97(11):6155-60.