General Information of the Compound
Compound ID
CP0704651
Compound Name
3-((2-aminoethyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)-5-methoxyphenol
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Structure
Formula
C21H22N6O2
Molecular Weight
390.447
Canonical SMILES
COc1cc(O)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
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InChI
InChI=1S/C21H22N6O2/c1-26-13-14(11-24-26)21-12-23-19-4-3-15(9-20(19)25-21)27(6-5-22)16-7-17(28)10-18(8-16)29-2/h3-4,7-13,28H,5-6,22H2,1-2H3
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InChIKey
OGIVRWCGCBWJHX-UHFFFAOYSA-N
Physicochemical Property
logP
2.8413
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
102.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 68208861
ChEMBL ID
CHEMBL3903823
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 = 812.83 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6.761 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 = 741.31 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.888 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 = 77.62 nM