Details of the Drug

General Information of Drug (ID: DMOGYQ0)

Drug Name
ONO-2952
Synonyms Translocator protein 18kDr (TSPO) antagonist (irritable bowel syndrome), Ono Pharmaceutical
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 398.9
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H20ClFN2O2
IUPAC Name
1-[(1S)-1-(4-chloro-2-methoxyphenyl)-5-fluorospiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
Canonical SMILES
CC(=O)N1CC2(CC2)C3=C([C@@H]1C4=C(C=C(C=C4)Cl)OC)NC5=C3C(=CC=C5)F
InChI
InChI=1S/C22H20ClFN2O2/c1-12(27)26-11-22(8-9-22)19-18-15(24)4-3-5-16(18)25-20(19)21(26)14-7-6-13(23)10-17(14)28-2/h3-7,10,21,25H,8-9,11H2,1-2H3/t21-/m0/s1
InChIKey
ZBQMTQGDBFZUBG-NRFANRHFSA-N
Cross-matching ID
PubChem CID
11524127
CAS Number
895169-20-7
DrugBank ID
DB14802
TTD ID
D05CMZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Translocator protein (TSPO) TTPTXIN TSPO_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01887002) Study to Evaluate the Effects of ONO-2952 on Pain Perception Produced by Rectal Distention in Female Subjects With Diarrhea-Predominant Irritable Bowel Syndrome (IBS-D). U.S. National Institutes of Health.
2 Anti-stress effects of ONO-2952, a novel translocator protein 18 kDa antagonist, in rats. Neuropharmacology. 2015 Jul 17;99:51-66.