General Information of the Compound
Compound ID
CP0726447
Compound Name
N-(cyclopropylmethyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-(trifluoromethoxy)phenyl)quinoxalin-6-amine hydrochloride
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Structure
Formula
C23H21ClF3N5O
Molecular Weight
475.902
Canonical SMILES
Cl.Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cccc(OC(F)(F)F)c4)cc3n2)cn1
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InChI
InChI=1S/C23H20F3N5O.ClH/c1-30-14-16(11-28-30)22-12-27-20-8-7-18(10-21(20)29-22)31(13-15-5-6-15)17-3-2-4-19(9-17)32-23(24,25)26;/h2-4,7-12,14-15H,5-6,13H2,1H3;1H
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InChIKey
YYMMSAOBFXWGOI-UHFFFAOYSA-N
Physicochemical Property
logP
5.8988
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
56.07
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 134138024
ChEMBL ID
CHEMBL3933492
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 = 7943.28 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)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 10000 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 = 1584.89 nM