General Information of the Compound
Compound ID
CP0444841
Compound Name
US9266883, 3
    Show/Hide
Structure
Formula
C16H13N5O2
Molecular Weight
307.313
Canonical SMILES
O=Cc1ccc2CCCN(C(=O)Nc3ccc(cn3)C#N)c2n1
    Show/Hide
InChI
InChI=1S/C16H13N5O2/c17-8-11-3-6-14(18-9-11)20-16(23)21-7-1-2-12-4-5-13(10-22)19-15(12)21/h3-6,9-10H,1-2,7H2,(H,18,20,23)
    Show/Hide
InChIKey
DNJLKERWZGKXBF-UHFFFAOYSA-N
Physicochemical Property
logP
2.14548
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
98.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
23

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118036931
ChEMBL ID
CHEMBL3971213
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)  3
1
IC50 = 16 nM
   TI
   LI
   LO
   TS
2
Kd = 5 nM
   TI
   LI
   LO
   TS
3
Kd = 21 nM
   TI
   LI
   LO
   TS
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 = 108 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 16 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 = 108 nM
   TI
   LI
   LO
   TS
2
IC50 = 171 nM
   TI
   LI
   LO
   TS