Details of the Drug

General Information of Drug (ID: DMBEZ09)

Drug Name
12S-HETE
Synonyms
12S-Hete; 12(S)-HETE; 54397-83-0; 12(S)-Hydroxyeicosatetraenoic acid; CHEBI:34146; 12-Hete; (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid; 12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid; 12-Hydroxyeicosatetraenoic acid; 12(S)-Hydroxy-(5Z,8Z,10E,14Z)-eicosatetraenoic acid; (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid; (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid; (S)-12-HETE; 12S-[3H]HETE; 12 hete; 12-L-Hydroxy-5,8,10,14-eicosatetraenoic acid; AC1NR1NB; 12(S)-hydroxyeicosatetraenoic 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): 2 Molecular Weight (mw) 320.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H32O3
IUPAC Name
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid
Canonical SMILES
CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)O
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
InChIKey
ZNHVWPKMFKADKW-LQWMCKPYSA-N
Cross-matching ID
PubChem CID
5283155
ChEBI ID
CHEMBL1526258
CAS Number
54397-83-0
TTD ID
D0Z5QA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
G-protein coupled receptor 31 (GPR31) TT71ZLK GPR31_HUMAN Agonist [2]
Leukotriene B4 receptor 2 (LTB4R2) TTVJX54 LT4R2_HUMAN Agonist [3]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene B4 receptor 2 (LTB4R2) DTT LTB4R2 1.26E-01 0.04 0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 5508).
2 Identification of the orphan G protein-coupled receptor GPR31 as a receptor for 12-(S)-hydroxyeicosatetraenoic acid. J Biol Chem. 2011 Sep 30;286(39):33832-40.
3 Hydroxyeicosanoids bind to and activate the low affinity leukotriene B4 receptor, BLT2. J Biol Chem. 2001 Apr 13;276(15):12454-9.