General Information of the Compound
Compound ID
CP0688431
Compound Name
N-(3,5-dimethoxyphenyl)-N-(3-(5-methoxypyridin-2-yl)prop-2-ynyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine
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Structure
Formula
C29H26N6O3
Molecular Weight
506.566
Canonical SMILES
COc1ccc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)nc1
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InChI
InChI=1S/C29H26N6O3/c1-34-19-20(16-32-34)29-18-31-27-10-8-22(14-28(27)33-29)35(23-12-25(37-3)15-26(13-23)38-4)11-5-6-21-7-9-24(36-2)17-30-21/h7-10,12-19H,11H2,1-4H3
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InChIKey
OXSXREVSJHOBMS-UHFFFAOYSA-N
Physicochemical Property
logP
4.6409
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
87.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
38

"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: 68209289
ChEMBL ID
CHEMBL3956028
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)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 134.9 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)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 194.98 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)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 1000 nM