Bioactive Compound Details

BioIDbio3517
NameCEMDOMESPIB
ChEMBL IDCHEMBL2159227
Molecular FormulaC24H30FNO6
Molecular Weight447.5
Molecular Weight (Monoisotopic)447.2057
TypeSmall molecule
Max PhasePhase 2
Target IDTar18
Target NameSerine/threonine-protein kinase cot (COT)
SynonymsCEMDOMESPIB|KU-596
SmilesCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C
InchiInChI=1S/C24H30FNO6/c1-14(27)26-11-10-15-8-9-18(13-19(15)16-6-5-7-17(25)12-16)31-23-21(29)20(28)22(30-4)24(2,3)32-23/h5-9,12-13,20-23,28-29H,10-11H2,1-4H3,(H,26,27)/t20-,21+,22+,23+/m0/s1
Inchi KeyPDBWOHBMJQOBHL-WBADGQHESA-N
Molecular SpeciesNEUTRAL
Targets7.0
Bioactivities20.0
Np Likeness Score0.65
Records Key['13b', '1; KU-596', '3; KU-596', 'KU-596', '3; KU-596', '1; KU-596', 'CEMDOMESPIB']
Records Name[N-(2-(5-(((2R,3R,4S,5R)-3,4-Dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3'-fluoro-[1,1'-biphenyl]-2-yl)ethyl)-acetamide", "N-(2-(5-((2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3'-fluorobiphenyl-2-yl)ethyl)acetamide", "N-(2-(5-((2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3'-fluorobiphenyl-2-yl)ethyl)acetamide", "N-(2-(5-((2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3'-fluorobiphenyl-2-yl)ethyl)acetamide", "N-(2-(5-((2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3'-fluorobiphenyl-2-yl)ethyl)acetamide", "N-(2-(5-((2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3'-fluorobiphenyl-2-yl)ethyl)acetamide", 'CEMDOMESPIB']"
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure