General Information of the Compound
Compound ID
CP0667770
Compound Name
N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-(1-methyl-1H-pyrazol-4-yl)prop-2-ynyl)quinoxalin-6-amine
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Structure
Formula
C27H25N7O2
Molecular Weight
479.544
Canonical SMILES
COc1cc(OC)cc(N(CC#Cc2cnn(C)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
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InChI
InChI=1S/C27H25N7O2/c1-32-17-19(14-29-32)6-5-9-34(22-10-23(35-3)13-24(11-22)36-4)21-7-8-25-26(12-21)31-27(16-28-25)20-15-30-33(2)18-20/h7-8,10-18H,9H2,1-4H3
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InChIKey
GEYJBCMVIQPSQS-UHFFFAOYSA-N
Physicochemical Property
logP
3.9708
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
83.12
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
36

"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: 89447514
ChEMBL ID
CHEMBL3966660
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 = 4073.8 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 81.28 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 = 6025.6 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 173.78 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 > 1000 nM