Details of the Drug

General Information of Drug (ID: DM563NC)

Drug Name
Fasitibant chloride
Synonyms MEN-16132; Bradykinin B2 antagonist (inflammation), Menarini; MEN-11270 analogs, Menarini
Indication
Disease Entry ICD 11 Status REF
Osteoarthritis FA00-FA05 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 800.2
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 12
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C36H49Cl3N6O6S
IUPAC Name
[(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium;chloride
Canonical SMILES
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)[C@H](CCC[N+](C)(C)C)N)Cl)C.[Cl-]
InChI
InChI=1S/C36H49Cl2N6O6S.ClH/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5;/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3;1H/q+1;/p-1/t29-;/m0./s1
InChIKey
ZNHJDJYKDVGQSH-JMAPEOGHSA-M
Cross-matching ID
PubChem CID
11535140
ChEBI ID
CHEMBL541758
TTD ID
D05ENJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B2 bradykinin receptor (BDKRB2) TTGY8IW BKRB2_HUMAN Antagonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Osteoarthritis
ICD Disease Classification FA00-FA05
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
B2 bradykinin receptor (BDKRB2) DTT BDKRB2 6.64E-04 -0.24 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01091116) A Locally Injected Bradykinin Antagonist for TReatment of OSteoarthritiS. U.S. National Institutes of Health.
2 Fasitibant chloride, a kinin B receptor antagonist, and dexamethasone interact to inhibit carrageenan-induced inflammatory arthritis in rats. Br J Pharmacol. 2012 Jun;166(4):1403-10.