Details of the Drug

General Information of Drug (ID: DMDA7M9)

Drug Name
ONO-AE5-599
Synonyms ONO-AE5-599; GTPL5823; J3.621.795B; 3-[2-[1-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid
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): 2 Molecular Weight (mw) 485.7
Logarithm of the Partition Coefficient (xlogp) 8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C32H39NO3
IUPAC Name
3-[2-[1-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-[(2-methylphenoxy)methyl]phenyl]propanoic acid
Canonical SMILES
CC1=CC=CC=C1OCC2=CC(=C(C=C2)CCC(=O)O)C(=C)N[C@H](CC(C)C)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C32H39NO3/c1-21(2)15-30(28-17-22(3)16-23(4)18-28)33-25(6)29-19-26(11-12-27(29)13-14-32(34)35)20-36-31-10-8-7-9-24(31)5/h7-12,16-19,21,30,33H,6,13-15,20H2,1-5H3,(H,34,35)/t30-/m1/s1
InChIKey
MIHNFQDPLQJFEZ-SSEXGKCCSA-N
Cross-matching ID
PubChem CID
73755159
TTD ID
D07TWQ

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]
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 EP3 (PTGER3) DTT PTGER3 4.36E-01 7.51E-03 0.03
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: 5823).
2 Involvement of prostaglandin E receptor EP3 subtype in duodenal bicarbonate secretion in rats. Life Sci. 2007 Jun 6;80(26):2446-53.