Details of the Drug

General Information of Drug (ID: DMNEA78)

Drug Name
ONO-4057
Synonyms Ono-LB-457; 5-[2-(2-Carboxyethyl)-3-[6-(4-methoxyphenyl)-5(E)-hexenyloxy]phenoxy]pentanoic acid
Indication
Disease Entry ICD 11 Status REF
Inflammatory bowel disease DD72 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 470.6
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H34O7
IUPAC Name
5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid
Canonical SMILES
COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C(=CC=C2)OCCCCC(=O)O)CCC(=O)O
InChI
InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
InChIKey
JOPSSWGWLCLPPF-RUDMXATFSA-N
Cross-matching ID
PubChem CID
6438358
CAS Number
134578-96-4
TTD ID
D0Z0OT

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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Inflammatory bowel disease
ICD Disease Classification DD72
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: 6157).
2 ONO-4057, a novel, orally active leukotriene B4 antagonist: effects on LTB4-induced neutrophil functions. Prostaglandins. 1992 Oct;44(4):261-75.