General Information of the Compound
Compound ID
CP0539144
Compound Name
US9266883, 67
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Structure
Formula
C21H23N5O5
Molecular Weight
425.445
Canonical SMILES
COCCOc1cc(NC(=O)N2CCCc3cc(COC)c(C=O)nc23)ncc1C#N
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InChI
InChI=1S/C21H23N5O5/c1-29-6-7-31-18-9-19(23-11-16(18)10-22)25-21(28)26-5-3-4-14-8-15(13-30-2)17(12-27)24-20(14)26/h8-9,11-12H,3-7,13H2,1-2H3,(H,23,25,28)
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InChIKey
UZFAAIFZYUQWGO-UHFFFAOYSA-N
Physicochemical Property
logP
2.31708
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
126.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 118036247
ChEMBL ID
CHEMBL3973808
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 = 20 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 = 52 nM
   TI
   LI
   LO
   TS
2
IC50 = 82 nM
   TI
   LI
   LO
   TS