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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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: 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.