General Information of the Compound
Compound ID
CP0864355
Compound Name
3-((3-(1H-pyrazol-4-yl)quinoxalin-6-yl)(cyclopropylmethyl)amino)-5-methoxy-N-methylbenzamide
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Structure
Formula
C24H24N6O2
Molecular Weight
428.496
Canonical SMILES
CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
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InChI
InChI=1S/C24H24N6O2/c1-25-24(31)16-7-19(9-20(8-16)32-2)30(14-15-3-4-15)18-5-6-21-22(10-18)29-23(13-26-21)17-11-27-28-12-17/h5-13,15H,3-4,14H2,1-2H3,(H,25,31)(H,27,28)
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InChIKey
DWYOHTOJNHEEEC-UHFFFAOYSA-N
Physicochemical Property
logP
3.9362
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
96.03
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 68208899
ChEMBL ID
CHEMBL3986607
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 = 416.87 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
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 = 2.884 nM
   TI
   LI
   LO
   TS
CL000077 Ba/F3 Mus musculus (Mouse)  3
1
IC50 = 10.96 nM
   TI
   LI
   LO
   TS
2
IC50 = 354.81 nM
   TI
   LI
   LO
   TS
3
IC50 > 10000 nM
   TI
   LI
   LO
   TS
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
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 120.23 nM
   TI
   LI
   LO
   TS
CL000077 Ba/F3 Mus musculus (Mouse)  2
1
IC50 = 4168.69 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS