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]
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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: CHEBI:34146
CAS Number: 54397-83-0
TTD ID: D0Z5QA

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 Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.