General Information of the Compound
Compound ID
CP0262125
Compound Name
US9266883, 26
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Structure
Formula
C22H24N6O3
Molecular Weight
420.473
Canonical SMILES
CC1(O)CCN(CC1)c1cc(NC(=O)N2CCCc3ccc(C=O)nc23)ncc1C#N
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InChI
InChI=1S/C22H24N6O3/c1-22(31)6-9-27(10-7-22)18-11-19(24-13-16(18)12-23)26-21(30)28-8-2-3-15-4-5-17(14-29)25-20(15)28/h4-5,11,13-14,31H,2-3,6-10H2,1H3,(H,24,26,30)
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InChIKey
RDOLOIPFRWACGW-UHFFFAOYSA-N
Physicochemical Property
logP
2.49668
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
122.45
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 118036804
ChEMBL ID
CHEMBL3940572
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 = 1.2 nM
   TI
   LI
   LO
   TS
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 = 24 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.2 nM
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 = 18 nM
   TI
   LI
   LO
   TS
2
IC50 = 24 nM
   TI
   LI
   LO
   TS