General Information of the Compound
Compound ID
CP0413296
Compound Name
US9422293, 109
    Show/Hide
Structure
Formula
C23H22Cl2F3N5
Molecular Weight
496.364
Canonical SMILES
CC(C)c1nc2CCN(CCc2c(Nc2ccc(Cl)c(Cl)c2)n1)c1ncccc1C(F)(F)F
    Show/Hide
InChI
InChI=1S/C23H22Cl2F3N5/c1-13(2)20-31-19-8-11-33(22-16(23(26,27)28)4-3-9-29-22)10-7-15(19)21(32-20)30-14-5-6-17(24)18(25)12-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,30,31,32)
    Show/Hide
InChIKey
ZZSJKJSXOFQQTO-UHFFFAOYSA-N
Physicochemical Property
logP
6.6694
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
53.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 58972687
ChEMBL ID
CHEMBL3933769
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: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 450 nM
   TI
   LI
   LO
   TS
Protein ID: PT01914, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 580 nM
   TI
   LI
   LO
   TS