Bioactive Compound Details

BioIDbio3470
NameQUIFLAPON SODIUM
ChEMBL IDCHEMBL313489
Molecular FormulaC34H34ClN2NaO3S
Molecular Weight609.17
Molecular Weight (Monoisotopic)586.2057
TypeSmall molecule
Max PhaseUnknown
Target IDTar18
Target NameSerine/threonine-protein kinase cot (COT)
SynonymsMK-591|QUIFLAPON SODIUM
SmilesCC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InchiInChI=1S/C34H35ClN2O3S.Na/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39;/h6-18H,19-21H2,1-5H3,(H,38,39);/q;+1/p-1
Inchi KeyYPURUCMVRRNPHJ-UHFFFAOYSA-M
Molecular SpeciesACID
Targets8.0
Bioactivities20.0
Np Likeness Score-0.56
Records Key['3', '19 MK-591', '6, MK-591', 'QUIFLAPON SODIUM']
Records Name['3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid', 'Sodium salt 3-[3-tert-butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionate', '3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid, sodium salt', 'QUIFLAPON SODIUM']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure