Details of the Drug

General Information of Drug (ID: DM5BAJ9)

Drug Name
20-HETE
Synonyms 20-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): 1 Molecular Weight (mw) 320.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H32O3
IUPAC Name
(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid
Canonical SMILES
C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)CCO
InChI
InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-
InChIKey
NNDIXBJHNLFJJP-DTLRTWKJSA-N
Cross-matching ID
PubChem CID
5283157
ChEBI ID
CHEMBL34306
CAS Number
79551-86-3
TTD ID
D07UFO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Short transient receptor potential channel 6 (TRPC6) TTRBT3W TRPC6_HUMAN Activator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Actin, aortic smooth muscle (ACTA2) OTEDLG8E ACTA_HUMAN Gene/Protein Processing [3]
Collagen alpha-1(I) chain (COL1A1) OTI31178 CO1A1_HUMAN Gene/Protein Processing [3]
Cytochrome P450 4A11 (CYP4A11) OTPU5J0S CP4AB_HUMAN Biotransformations [4]
Cytochrome P450 4F3 (CYP4F3) OTYNSQAM CP4F3_HUMAN Biotransformations [4]
Cytochrome P450 4Z1 (CYP4Z1) OTKRGJBG CP4Z1_HUMAN Regulation of Drug Effects [5]
Nuclear factor of activated T-cells, cytoplasmic 4 (NFATC4) OTTDCUAO NFAC4_HUMAN Protein Interaction/Cellular Processes [6]
Transforming growth factor beta-1 proprotein (TGFB1) OTV5XHVH TGFB1_HUMAN Gene/Protein Processing [3]
UDP-glucuronosyltransferase 1A1 OTH1C8OJ UD11_HUMAN Biotransformations [7]
UDP-glucuronosyltransferase 1A4 OT4PU620 UD14_HUMAN Biotransformations [7]
UDP-glucuronosyltransferase 2B7 OT2Q71VQ UD2B7_HUMAN Biotransformations [7]
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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: 4103).
2 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. (Target id: 491).
3 20-Hydroxytetraenoic acid induces hepatic fibrosis via the TGF-1/Smad3 signaling pathway. Toxicol Lett. 2023 Jan 15;373:1-12. doi: 10.1016/j.toxlet.2022.11.001. Epub 2022 Nov 9.
4 Discovery of rubiarbonone C as a selective inhibitor of cytochrome P450 4F enzymes. Arch Toxicol. 2018 Nov;92(11):3325-3336. doi: 10.1007/s00204-018-2315-8. Epub 2018 Sep 27.
5 Increased expression of CYP4Z1 promotes tumor angiogenesis and growth in human breast cancer. Toxicol Appl Pharmacol. 2012 Oct 1;264(1):73-83. doi: 10.1016/j.taap.2012.07.019. Epub 2012 Jul 25.
6 Constrictor-induced translocation of NFAT3 in human and rat pulmonary artery smooth muscle. Am J Physiol Lung Cell Mol Physiol. 2005 Dec;289(6):L1061-74. doi: 10.1152/ajplung.00096.2005. Epub 2005 Jul 29.
7 Glucuronidation of oxidized fatty acids and prostaglandins B1 and E2 by human hepatic and recombinant UDP-glucuronosyltransferases. J Lipid Res. 2004 Sep;45(9):1694-703. doi: 10.1194/jlr.M400103-JLR200. Epub 2004 Jul 1.