Details of the Drug

General Information of Drug (ID: DM78DO6)

Drug Name
ONO-AE2-227
Synonyms ONO-AE2-227; CHEMBL3260772; 2-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzoic acid; AC1NSK9N; SCHEMBL5351322; GTPL5824
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 409.5
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H23NO3
IUPAC Name
2-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzoic acid
Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)C(=O)NC3=CC=CC=C3CC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C27H23NO3/c1-18(22-15-8-12-19-9-2-5-13-23(19)22)26(29)28-25-16-7-4-11-21(25)17-20-10-3-6-14-24(20)27(30)31/h2-16,18H,17H2,1H3,(H,28,29)(H,30,31)
InChIKey
BLJLWFKNTKAUDA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311232
TTD ID
D0I0UI

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

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) 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: 5824).
2 Involvement of prostaglandin E receptor subtype EP(4) in colon carcinogenesis. Cancer Res. 2002 Jan 1;62(1):28-32.