Details of the Drug

General Information of Drug (ID: DMMBIHO)

Drug Name
ONO-1301
Synonyms
Ono-1301; 176391-41-6; AC1O6W2S; SCHEMBL3771841; CHEMBL188539; MFCD00936504; AKOS032954172; NCGC00165852-01; ONO-1301, > J-011185; 7,8-Dihydro-5-[(E)-[[alpha-(3-pyridyl)benzylidene]aminooxy]ethyl]-1-naphthyloxy]acetic acid; 2-[[5-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid; [[7,8-Dihydro-5-[2-[[[phenyl(3-pyridinyl)methylene]amino]oxy]ethyl]naphthalene-1-yl]oxy]acetic acid
Indication
Disease Entry ICD 11 Status REF
Angina pectoris BA40 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H24N2O4
IUPAC Name
2-[[5-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
Canonical SMILES
C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCO/N=C(\\C3=CC=CC=C3)/C4=CN=CC=C4
InChI
InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)/b28-26+
InChIKey
WBBLIRPKRKYMTD-BYCLXTJYSA-N
Cross-matching ID
PubChem CID
6536812
TTD ID
D0G5DK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane-A synthase (TBXAS1) TTKNWZ4 THAS_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 Angina pectoris
ICD Disease Classification BA40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thromboxane-A synthase (TBXAS1) DTT TBXAS1 6.56E-01 0.02 0.08
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: 1964).
2 A synthetic prostacyclin agonist with thromboxane synthase inhibitory activity, ONO-1301, protects myocardium from ischemia/reperfusion injury. Eur J Pharmacol. 2012 Jan 15;674(2-3):352-8.