General Information of the Compound
Compound ID
CP0451444
Compound Name
US9452986, 53
    Show/Hide
Structure
Formula
C23H19F5N4O2
Molecular Weight
478.421
Canonical SMILES
FC(F)(F)c1ccc(Oc2ccc3nc(ccc3c2)C(=O)N2CCN3CC(F)(F)C[C@H]3C2)nc1
    Show/Hide
InChI
InChI=1S/C23H19F5N4O2/c24-22(25)10-16-12-31(7-8-32(16)13-22)21(33)19-4-1-14-9-17(3-5-18(14)30-19)34-20-6-2-15(11-29-20)23(26,27)28/h1-6,9,11,16H,7-8,10,12-13H2/t16-/m0/s1
    Show/Hide
InChIKey
BRVAMCZNBIFERA-INIZCTEOSA-N
Physicochemical Property
logP
4.6063
Rotatable Bonds
3
Heavy Atom Count
34
Polar Areas
58.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 118273450
ChEMBL ID
CHEMBL3944781
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: PT02752, Sodium channel protein type 10 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 11000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3260 nM
   TI
   LI
   LO
   TS