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
UNII
ZH8CPX4YNB
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.