General Information of the Compound
Compound ID
CP0688430
Compound Name
N-(cyclopropylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-phenylquinoxalin-6-amine
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Structure
Formula
C22H21N5
Molecular Weight
355.445
Canonical SMILES
Cn1cc(-c2cnc3ccc(N(CC4CC4)c4ccccc4)cc3n2)cn1
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InChI
InChI=1S/C22H21N5/c1-26-15-17(12-24-26)22-13-23-20-10-9-19(11-21(20)25-22)27(14-16-7-8-16)18-5-3-2-4-6-18/h2-6,9-13,15-16H,7-8,14H2,1H3
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InChIKey
VDVZOCBAFGDAKS-UHFFFAOYSA-N
Physicochemical Property
logP
4.5784
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
46.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 68209068
ChEMBL ID
CHEMBL3907551
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)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 354.81 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)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 416.87 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 = 457.09 nM