General Information of the Compound
Compound ID
CP0775909
Compound Name
2-(4-(7-((cyclopropylmethyl)(3,5-dimethoxyphenyl)amino)quinoxalin-2-yl)-1H-pyrazol-1-yl)-N-methylacetamide
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Structure
Formula
C26H28N6O3
Molecular Weight
472.549
Canonical SMILES
CNC(=O)Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
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InChI
InChI=1S/C26H28N6O3/c1-27-26(33)16-31-15-18(12-29-31)25-13-28-23-7-6-19(10-24(23)30-25)32(14-17-4-5-17)20-8-21(34-2)11-22(9-20)35-3/h6-13,15,17H,4-5,14,16H2,1-3H3,(H,27,33)
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InChIKey
GEEWFYSWIUQFGV-UHFFFAOYSA-N
Physicochemical Property
logP
3.8046
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
94.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 68209468
ChEMBL ID
CHEMBL3907600
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 = 354.81 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.677 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 = 870.96 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.818 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 = 223.87 nM