General Information of the Compound
Compound ID
CP0507574
Compound Name
US9266883, 39
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Structure
Formula
C20H21N5O5
Molecular Weight
411.418
Canonical SMILES
COCCOc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc23)ncc1C#N
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InChI
InChI=1S/C20H21N5O5/c1-29-5-6-30-17-8-18(22-10-15(17)9-21)24-20(28)25-4-2-3-13-7-14(11-26)16(12-27)23-19(13)25/h7-8,10,12,26H,2-6,11H2,1H3,(H,22,24,28)
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InChIKey
RVTLBVODLXUYNU-UHFFFAOYSA-N
Physicochemical Property
logP
1.66298
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
137.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
30

"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: 118036469
ChEMBL ID
CHEMBL3983290
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 = 3.2 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 = 8.7 nM
   TI
   LI
   LO
   TS
2
IC50 = 9.5 nM
   TI
   LI
   LO
   TS