General Information of the Compound
Compound ID
CP0057908
Compound Name
((pyridin-4-yl)ethyl)pyridine 5
    Show/Hide
Structure
Formula
C21H16F3N5O
Molecular Weight
411.387
Canonical SMILES
FC(F)(F)c1cccc(Nc2nnc(o2)-c2cccnc2CCc2ccncc2)c1
    Show/Hide
InChI
InChI=1S/C21H16F3N5O/c22-21(23,24)15-3-1-4-16(13-15)27-20-29-28-19(30-20)17-5-2-10-26-18(17)7-6-14-8-11-25-12-9-14/h1-5,8-13H,6-7H2,(H,27,29)
    Show/Hide
InChIKey
XXGLWBARAGWFCS-UHFFFAOYSA-N
Physicochemical Property
logP
5.0742
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
76.73
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 23644858
ChEMBL ID
CHEMBL383334
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: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 110 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 64 nM