Bioactive Compound Details

BioIDbio3114
NameABEQUOLIXRON ZINC
ChEMBL IDCHEMBL5095408
Molecular FormulaC68H64Cl2F6N2O6Zn
Molecular Weight1255.55
Molecular Weight (Monoisotopic)595.2101
TypeSmall molecule
Max PhasePhase 1
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsABEQUOLIXRON ZINC|RGX-104 Zinc
SmilesC[C@H](CCOc1cccc(CC(=O)[O-])c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.C[C@H](CCOc1cccc(CC(=O)[O-])c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.[Zn+2]
InchiInChI=1S/2C34H33ClF3NO3.Zn/c2*1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27;/h2*2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41);/q;;+2/p-2/t2*24-;/m11./s1
Inchi KeyNKDIMXHKTSYXIU-WLHYKHABSA-L
Molecular SpeciesZWITTERION
TargetsNone
BioactivitiesNone
Np Likeness Score-0.73
Records Key['ABEQUOLIXRON ZINC']
Records Name['ABEQUOLIXRON ZINC']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure