General Information of the Compound
Compound ID
CP0776289
Compound Name
N1-(3,5-dimethoxyphenyl)-N2-ethyl-N1-(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)ethane-1,2-diamine
    Show/Hide
Structure
Formula
C24H28N6O2
Molecular Weight
432.528
Canonical SMILES
CCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
    Show/Hide
InChI
InChI=1S/C24H28N6O2/c1-5-25-8-9-30(19-10-20(31-3)13-21(11-19)32-4)18-6-7-22-23(12-18)28-24(15-26-22)17-14-27-29(2)16-17/h6-7,10-16,25H,5,8-9H2,1-4H3
    Show/Hide
InChIKey
KXTGQCBCZZJSHS-UHFFFAOYSA-N
Physicochemical Property
logP
3.7951
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
77.33
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 68209451
ChEMBL ID
CHEMBL3939278
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 = 114.82 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.188 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 = 32.36 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.631 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 = 4570.88 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 48.98 nM