Bioactive Compound Details

BioIDbio2574
NameABLUKAST
ChEMBL IDCHEMBL22016
Molecular FormulaC28H34O8
Molecular Weight498.57
Molecular Weight (Monoisotopic)498.2254
TypeSmall molecule
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsABLUKAST|Ablukast|RO 23-3544/000|RO-23-3544
SmilesCCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
InchiInChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
Inchi KeyFGGYJWZYDAROFF-UHFFFAOYSA-N
Molecular SpeciesACID
Targets9.0
Bioactivities37.0
Np Likeness Score0.36
Records Key['7 (Ro-233544)', '57 (Ro-233544)', '8 (Ro-233544)', '1 (+/-)(Ro-233544)', 'ABLUKAST', 'COVC-3360262809']
Records Name['6-Acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-pentyloxy]-chroman-2-carboxylic acid', '6-Acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-pentyloxy]-chroman-2-carboxylic acid', '6-Acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-pentyloxy]-chroman-2-carboxylic acid', '6-Acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-pentyloxy]-chroman-2-carboxylic acid', 'ABLUKAST', 'ABLUKAST']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure