General Information of the Compound
Compound ID
CP0850945
Compound Name
N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-propylquinoxalin-6-amine
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Structure
Formula
C23H25N5O2
Molecular Weight
403.486
Canonical SMILES
CCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
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InChI
InChI=1S/C23H25N5O2/c1-5-8-28(18-9-19(29-3)12-20(10-18)30-4)17-6-7-21-22(11-17)26-23(14-24-21)16-13-25-27(2)15-16/h6-7,9-15H,5,8H2,1-4H3
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InChIKey
UHTLKZSSOZYNMP-UHFFFAOYSA-N
Physicochemical Property
logP
4.5956
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
65.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 68208646
ChEMBL ID
CHEMBL3890126
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: PT01411, Fibroblast growth factor receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 8.128 nM
   TI
   LI
   LO
   TS
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 = 53.7 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
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 218.78 nM
   TI
   LI
   LO
   TS