Bioactive Compound Details

BioIDbio2704
NameENCALERET SULFATE
ChEMBL IDCHEMBL2105731
Molecular FormulaC58H70Cl2F2N2O13S
Molecular Weight1144.17
Molecular Weight (Monoisotopic)513.2082
TypeSmall molecule
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsENCALERET SULFATE|JIT-305|MK-5442|MK5442
SmilesCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.O.O=S(=O)(O)O
InchiInChI=1S/2C29H33ClFNO4.H2O4S.H2O/c2*1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20;1-5(2,3)4;/h2*5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35);(H2,1,2,3,4);1H2/t2*19-,22-;;/m11../s1
Inchi KeyNOJBHZIZNPMQRT-CBASKZFISA-N
Molecular SpeciesZWITTERION
TargetsNone
BioactivitiesNone
Np Likeness Score-0.71
Records Key['ENCALERET SULFATE', 'ENCALERET SULFATE']
Records Name['ENCALERET SULFATE', 'ENCALERET SULFATE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure