Details of the Drug

General Information of Drug (ID: DMA2EIK)

Drug Name
12-hydroxyheptadecatrienoic acid
Synonyms 12S-HHTrE
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) 280.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H28O3
IUPAC Name
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/C=C/C/C=C\\CCCC(=O)O)O
InChI
InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
InChIKey
KUKJHGXXZWHSBG-WBGSEQOASA-N
Cross-matching ID
PubChem CID
5283141
ChEBI ID
CHEBI:63977
CAS Number
54397-84-1
TTD ID
D0SM3V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene B4 receptor 2 (LTB4R2) TTVJX54 LT4R2_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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: 6159).
2 12(S)-Hydroxyheptadeca-5Z, 8E, 10E-trienoic acid is a natural ligand for leukotriene B4 receptor 2. J Exp Med. 2008 Apr 14;205(4):759-66.