General Information of the Compound
Compound ID
CP0553340
Compound Name
US9266883, 85
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Structure
Formula
C25H31N7O4
Molecular Weight
493.568
Canonical SMILES
CN(C)CC1(O)CCN(CC1)c1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc23)ncc1C#N
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InChI
InChI=1S/C25H31N7O4/c1-30(2)16-25(36)5-8-31(9-6-25)21-11-22(27-13-19(21)12-26)29-24(35)32-7-3-4-17-10-18(14-33)20(15-34)28-23(17)32/h10-11,13,15,33,36H,3-9,14,16H2,1-2H3,(H,27,29,35)
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InChIKey
CYFBASNRPLTOSW-UHFFFAOYSA-N
Physicochemical Property
logP
1.53068
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
145.92
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
36

"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: 118036463
ChEMBL ID
CHEMBL3905155
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 = 18 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 = 42 nM
   TI
   LI
   LO
   TS
2
IC50 = 638 nM
   TI
   LI
   LO
   TS