Details of the Drug

General Information of Drug (ID: DM2VRK7)

Drug Name

ONO-8711

Synonyms

6-[(2R,3S)-3-(4-Chloro-2-methylphenylsulfonamidomethyl)bicyclo[2.2.2]oct-2-yl]-5(Z)-hexenoic acid

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

440

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H30ClNO4S
IUPAC Name: (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
Canonical SMILES: CC1=C(C=CC(=C1)Cl)S(=O)(=O)NC[C@@H]2[C@H](C3CCC2CC3)/C=C\\CCCC(=O)O
InChI: InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1
InChIKey: VVEXPDRCGCQELD-CFDZEDGGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E2 receptor EP1 (PTGER1)	TTG1QMU	PE2R1_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 1920).
2	Chemopreventive effects of ONO-8711, a selective prostaglandin E receptor EP(1) antagonist, on breast cancer development. Carcinogenesis. 2001 Dec;22(12):2001-4.