General Information of the Compound
Compound ID
CP0518985
Compound Name
US9266883, 27
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Structure
Formula
C17H15N5O3
Molecular Weight
337.339
Canonical SMILES
OCc1cc2CCCN(C(=O)Nc3ccc(cn3)C#N)c2nc1C=O
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InChI
InChI=1S/C17H15N5O3/c18-7-11-3-4-15(19-8-11)21-17(25)22-5-1-2-12-6-13(9-23)14(10-24)20-16(12)22/h3-4,6,8,10,23H,1-2,5,9H2,(H,19,21,25)
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InChIKey
HXNZAVZZAPTZBP-UHFFFAOYSA-N
Physicochemical Property
logP
1.63778
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
119.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 118036460
ChEMBL ID
CHEMBL3929437
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 = 62 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 = 216 nM
   TI
   LI
   LO
   TS
2
IC50 = 441 nM
   TI
   LI
   LO
   TS