General Information of the Compound
Compound ID
CP0521488
Compound Name
US9266883, 61
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Structure
Formula
C20H18F3N5O4
Molecular Weight
449.389
Canonical SMILES
COCCOc1cc(NC(=O)N2CCCc3cc(c(C=O)nc23)C(F)(F)F)ncc1C#N
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InChI
InChI=1S/C20H18F3N5O4/c1-31-5-6-32-16-8-17(25-10-13(16)9-24)27-19(30)28-4-2-3-12-7-14(20(21,22)23)15(11-29)26-18(12)28/h7-8,10-11H,2-6H2,1H3,(H,25,27,30)
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InChIKey
XNYAZIURZHFKEG-UHFFFAOYSA-N
Physicochemical Property
logP
3.18948
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
117.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 118036639
ChEMBL ID
CHEMBL3966721
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: PT01343, Fibroblast growth factor receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT07029, Fibroblast growth factor receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  2
1
IC50 = 39 nM
   TI
   LI
   LO
   TS
2
IC50 = 72 nM
   TI
   LI
   LO
   TS