Details of the Drug

General Information of Drug (ID: DMUM3CP)

Drug Name
15(S)-hydroxyeicosatetraenoic acid (ophthalmic, dry eye), Alcon
Synonyms PROCALYX; 15(S)-HETE; 15(S)-Hydroxyeicosatetraenoic acid
Indication
Disease Entry ICD 11 Status REF
Ocular disease 1F00.1Z Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 320.5
Logarithm of the Partition Coefficient (xlogp) 5.1
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,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
InChI
InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
InChIKey
JSFATNQSLKRBCI-VAEKSGALSA-N
Cross-matching ID
PubChem CID
5280724
ChEBI ID
CHEBI:15558
CAS Number
54845-95-3
TTD ID
D0D6ZK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mucin (MUC) TTHBUXE NOUNIPROTAC Modulator [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: 3401).
2 15(S)-hydroxyeicosatetraenoic acid (15-HETE), a product of arachidonic acid peroxidation, is an active component of hemozoin toxicity to monocytes. Parassitologia. 1999 Sep;41(1-3):199-202.