Details of the Drug

General Information of Drug (ID: DMLABR9)

Drug Name

5-oxo-12-HETE

Synonyms

5-oxo-12S-hydroxy-6E,8Z,10E,14Z-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)

4

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,10E,12S,14Z)-12-hydroxy-5-oxoicosa-6,8,10,14-tetraenoic acid
Canonical SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C(=O)CCCC(=O)O)O
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18,21H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-/m0/s1
InChIKey: MLZJFLKEKVDNAZ-XPKTZJOPSA-N

Cross-matching ID

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	Antagonist	[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: 6171).
2	Biological inactivation of 5-oxo-6,8,11,14-eicosatetraenoic acid by human platelets. Blood. 1999 Feb 1;93(3):1086-96.