General Information of the Compound
Compound ID
CP0773263
Compound Name
N-(2-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)ethyl)methanesulfonamide
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Structure
Formula
C23H26N6O4S
Molecular Weight
482.566
Canonical SMILES
COc1cc(OC)cc(N(CCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
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InChI
InChI=1S/C23H26N6O4S/c1-28-15-16(13-25-28)23-14-24-21-6-5-17(11-22(21)27-23)29(8-7-26-34(4,30)31)18-9-19(32-2)12-20(10-18)33-3/h5-6,9-15,26H,7-8H2,1-4H3
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InChIKey
YZRSMWKLOJZVAD-UHFFFAOYSA-N
Physicochemical Property
logP
2.7348
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
111.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
34

"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: 68208797
ChEMBL ID
CHEMBL3921618
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: PT01091, Fibroblast growth factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  2
1
IC50 = 18.2 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.5129 nM
Protein ID: PT01411, Fibroblast growth factor receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  2
1
IC50 = 13.49 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.4467 nM
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  2
1
IC50 = 177.83 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 13.8 nM