General Information of Drug (ID: DMA7VP5)

Drug Name
ONO-AE-248
Synonyms 11,15-O-dimethyl-PGE2
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) 380.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H36O5
IUPAC Name
(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)OC)OC
InChI
InChI=1S/C22H36O5/c1-4-5-8-11-17(26-2)14-15-19-18(20(23)16-21(19)27-3)12-9-6-7-10-13-22(24)25/h6,9,14-15,17-19,21H,4-5,7-8,10-13,16H2,1-3H3,(H,24,25)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1
InChIKey
MXDQOCKVVLKVJS-QKIVIXBWSA-N
Cross-matching ID
PubChem CID
5311229
TTD ID
D0CW4T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP2 (PTGER2) TT1ZAVI PE2R2_HUMAN Agonist [2]
Prostaglandin E2 receptor EP3 (PTGER3) TTPNGDE PE2R3_HUMAN Agonist [3]
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 EP2 (PTGER2) DTT PTGER2 2.77E-06 1.15 1.37
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: 1931).
2 The role of prostaglandin E receptor subtypes (EP1, EP2, EP3, and EP4) in bone resorption: an analysis using specific agonists for the respective EPs. Endocrinology. 2000 Apr;141(4):1554-9.
3 Selective activation of the prostanoid EP(3) receptor reduces myocardial infarct size in rodents. Arterioscler Thromb Vasc Biol. 1999 Sep;19(9):2141-7.