General Information of the Compound
Compound ID
CP0803486
Compound Name
2-((3,5-dimethoxyphenyl)(3-(1,3,5-trimethyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)ethanol
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Structure
Formula
C24H27N5O3
Molecular Weight
433.512
Canonical SMILES
COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c(C)nn(C)c4C)nc3c2)c1
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InChI
InChI=1S/C24H27N5O3/c1-15-24(16(2)28(3)27-15)23-14-25-21-7-6-17(12-22(21)26-23)29(8-9-30)18-10-19(31-4)13-20(11-18)32-5/h6-7,10-14,30H,8-9H2,1-5H3
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InChIKey
QOQWOVMERAEQMV-UHFFFAOYSA-N
Physicochemical Property
logP
3.79474
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
85.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 68209465
ChEMBL ID
CHEMBL3927794
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 = 2290.87 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 54.95 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 = 1230.27 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 38.02 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 = 7943.28 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 630.96 nM