Bioactive Compound Details

BioIDbio2837
NameBOCIDELPAR SULFATE
ChEMBL IDCHEMBL5095400
Molecular FormulaC50H56F6N4O10S
Molecular Weight1019.07
Molecular Weight (Monoisotopic)460.1974
TypeSmall molecule
Max PhasePhase 1
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsASP-0367 HEMISULFATE|ASP0367 hemisulfate|BOCIDELPAR SULFATE
SmilesCc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.Cc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.O=S(=O)(O)O
InchiInChI=1S/2C25H27F3N2O3.H2O4S/c2*1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28;1-5(2,3)4/h2*3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32);(H2,1,2,3,4)/t2*17-;/m11./s1
Inchi KeyFDHGZVONYAISRU-NCTGSHGJSA-N
Molecular SpeciesACID
TargetsNone
BioactivitiesNone
Np Likeness Score-0.75
Records Key['BOCIDELPAR SULFATE']
Records Name['BOCIDELPAR SULFATE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure