Bioactive Compound Details

BioIDbio2289
NameBAVISANT DIHYDROCHLORIDE
ChEMBL IDCHEMBL2105715
Molecular FormulaC19H31Cl2N3O3
Molecular Weight420.38
Molecular Weight (Monoisotopic)329.2103
TypeSmall molecule
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsBAVISANT DIHYDROCHLORIDE|BAVISANT DIHYDROCHLORIDE MONOHYDRATE|BEN-2001|JNJ-31001074-AAC
SmilesCl.Cl.O.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1
InchiInChI=1S/C19H27N3O2.2ClH.H2O/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;;;/h1-4,18H,5-15H2;2*1H;1H2
Inchi KeyBLFBQJUVAGIUBL-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities4.0
Np Likeness Score-1.65
Records Key['BAVISANT DIHYDROCHLORIDE', 'Bavisant (dihydrochloride hydrate)', 'BAVISANT DIHYDROCHLORIDE', 'Bavisant (dihydrochloride hydrate)', 'BAVISANT (DIHYDROCHLORIDE HYDRATE)']
Records Name['BAVISANT DIHYDROCHLORIDE', 'Bavisant (dihydrochloride hydrate)', 'BAVISANT DIHYDROCHLORIDE', 'Bavisant (dihydrochloride hydrate)', 'BAVISANT (DIHYDROCHLORIDE HYDRATE)']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure