General Information of the Compound
Compound ID
CP0560552
Compound Name
US10668051, Compound Example 89
    Show/Hide
Structure
Formula
C19H14F4N4O
Molecular Weight
390.34
Canonical SMILES
Fc1cc(NC(=O)c2cccnc2)ccc1-n1nc(cc1C1CC1)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C19H14F4N4O/c20-14-8-13(25-18(28)12-2-1-7-24-10-12)5-6-15(14)27-16(11-3-4-11)9-17(26-27)19(21,22)23/h1-2,5-11H,3-4H2,(H,25,28)
    Show/Hide
InChIKey
OYSZVMLSJODPRA-UHFFFAOYSA-N
Physicochemical Property
logP
4.5549
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
59.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 57518331
ChEMBL ID
CHEMBL3666863
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: PT06966, EF-hand calcium-binding domain-containing protein 4B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 205.7 nM
   TI
   LI
   LO
   TS