Details of the Drug

General Information of Drug (ID: DMGA4W5)

Drug Name

ONO-AE3-237

Synonyms

ONO-AE3-237; SCHEMBL991038; GTPL8537; 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

484.5

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C29H28N2O5
IUPAC Name: 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
Canonical SMILES: CC1=CC2=C(C=C1)O[C@@H](CN2C)COC3=CC=C(C=C3)C(=O)N4C(=CC5=C(C=CC=C54)CC(=O)O)C
InChI: InChI=1S/C29H28N2O5/c1-18-7-12-27-26(13-18)30(3)16-23(36-27)17-35-22-10-8-20(9-11-22)29(34)31-19(2)14-24-21(15-28(32)33)5-4-6-25(24)31/h4-14,23H,15-17H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKey: PDLHJVXUGHZZQP-QHCPKHFHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin D2 receptor (PTGDR)	TTNVEIR	PD2R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin D2 receptor (PTGDR)	DTT	PTGDR	7.32E-02	-0.05	-0.2

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: 8537).
2	Prostaglandin D2 inhibits the production of IFN-gamma by invariant NK T cells: consequences in the control of B16 melanoma. J Immunol. 2008 Jan 15;180(2):783-92.