Details of the Drug

General Information of Drug (ID: DMEY7T4)

Drug Name

ONO-AE3-208

Synonyms

402473-54-5; 4-Cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]benzenebutanoic acid; ONO AE3 208; SCHEMBL679969; GTPL1942; CTK1D4873; KS-00001DVO; DTXSID20435810; MolPort-035-765-695; 3952AH; AKOS024457689; 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic Acid; CS-0315; NCGC00378671-02; HY-50901; AK547789; DB-030557; FT-0715398; ONO-AE3-208, > W-5560; 473O545; 4-(4-Cyano-2-(2-(4-fluoronaphthalen-1-yl)propanamido)phenyl)butanoic 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): 0

Molecular Weight (mw)

404.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H21FN2O3
IUPAC Name: 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid
Canonical SMILES: CC(C1=CC=C(C2=CC=CC=C21)F)C(=O)NC3=C(C=CC(=C3)C#N)CCCC(=O)O
InChI: InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)
InChIKey: MTDIMKNAJUQTIO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10111831
CAS Number: 402473-54-5
TTD ID: D0AK4K

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E2 receptor EP3 (PTGER3)	TTPNGDE	PE2R3_HUMAN	Antagonist	[2]
Prostaglandin E2 receptor EP4 (PTGER4)	TT79WV3	PE2R4_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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 E2 receptor EP4 (PTGER4)	DTT	PTGER4	5.27E-01	-0.05	-0.1

Molecular Expression Atlas (MEA)

MEA Detail

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: 1942).
2	The prostaglandin receptor EP4 suppresses colitis, mucosal damage and CD4 cell activation in the gut. J Clin Invest. 2002 Apr;109(7):883-93.