General Information of the Compound
Compound ID
CP0673350
Compound Name
2-((3-methoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)ethanol
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Structure
Formula
C21H21N5O2
Molecular Weight
375.432
Canonical SMILES
COc1cccc(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
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InChI
InChI=1S/C21H21N5O2/c1-25-14-15(12-23-25)21-13-22-19-7-6-17(11-20(19)24-21)26(8-9-27)16-4-3-5-18(10-16)28-2/h3-7,10-14,27H,8-9H2,1-2H3
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InChIKey
XKYKMEFXVHYFRM-UHFFFAOYSA-N
Physicochemical Property
logP
3.1693
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
76.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 68208941
ChEMBL ID
CHEMBL3905015
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 = 2238.72 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 38.02 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 = 1122.02 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20.42 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 = 5754.4 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 109.65 nM