Details of the Drug

General Information of Drug (ID: DM9ZC7B)

Drug Name
5-oxo-15-HETE
Synonyms 5-oxo-15-hydroxy-(6E,8Z,11Z,13E)-eicosatetraenoic acid
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): 1 Molecular Weight (mw) 334.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H30O4
IUPAC Name
(6E,8Z,11Z,13E,15S)-15-hydroxy-5-oxoicosa-6,8,11,13-tetraenoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18,21H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-/m0/s1
InChIKey
RIUDRKHGFDAKPO-WWWYWCMOSA-N
Cross-matching ID
PubChem CID
6438757
ChEBI ID
CHEBI:137746
CAS Number
142828-12-4
TTD ID
D0JH4U

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]
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: 6167).
2 Metabolism and biologic effects of 5-oxoeicosanoids on human neutrophils. J Immunol. 1996 Jan 1;156(1):336-42.