General Information of the Compound
Compound ID
CP0124203
Compound Name
2-(4-(4-Ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)-N-(3-(trifluoromethyl)phenyl)acetamide
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Structure
Formula
C22H18F4N2O3
Molecular Weight
434.389
Canonical SMILES
CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cccc(c2)C(F)(F)F)c(F)c1
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InChI
InChI=1S/C22H18F4N2O3/c1-2-31-19-11-20(29)27-12-17(19)13-6-7-14(18(23)8-13)9-21(30)28-16-5-3-4-15(10-16)22(24,25)26/h3-8,10-12H,2,9H2,1H3,(H,27,29)(H,28,30)
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InChIKey
CMGWPZPIBTZFRI-UHFFFAOYSA-N
Physicochemical Property
logP
4.7797
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
71.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 78427168
ChEMBL ID
CHEMBL4206308
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00951, Proto-oncogene tyrosine-protein kinase receptor Ret
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000425 TT Homo sapiens (Human)  1
1
IC50 = 111.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.7 nM