Bioactive Compound Details

BioIDbio2816
NameVESTIPITANT MESYLATE
ChEMBL IDCHEMBL2104992
Molecular FormulaC24H28F7N3O4S
Molecular Weight587.56
Molecular Weight (Monoisotopic)491.1808
TypeSmall molecule
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsGW-597588B|GW-597599B|GW597588B|GW597599B|VESTIPITANT MESILATE|Vestipitant Mesylate
SmilesCS(=O)(=O)O.Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InchiInChI=1S/C23H24F7N3O.CH4O3S/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30;1-5(2,3)4/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3;1H3,(H,2,3,4)/t14-,20-;/m1./s1
Inchi KeyBHECXGHXWKHZOY-DXPOFMJKSA-N
Molecular SpeciesNEUTRAL
TargetsNone
BioactivitiesNone
Np Likeness Score-1.01
Records Key['VESTIPITANT MESYLATE', 'VESTIPITANT MESYLATE']
Records Name['VESTIPITANT MESYLATE', 'VESTIPITANT MESYLATE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure