General Information of the Compound
Compound ID
CP0501278
Compound Name
2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]acetic acid
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Structure
Formula
C26H20FN3O3
Molecular Weight
441.462
Canonical SMILES
CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NCC(O)=O)c1C#N
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InChI
InChI=1S/C26H20FN3O3/c1-2-33-23-6-4-3-5-19(23)16-7-9-17(10-8-16)25-21(14-28)26(29-15-24(31)32)20-13-18(27)11-12-22(20)30-25/h3-13H,2,15H2,1H3,(H,29,30)(H,31,32)
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InChIKey
BIQBTSGPKAVRDG-UHFFFAOYSA-N
Physicochemical Property
logP
5.47478
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
95.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 44440373
ChEMBL ID
CHEMBL247973
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: PT01875, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 7 nM
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