General Information of the Compound
Compound ID
CP0507712
Compound Name
US9422235, 61
    Show/Hide
Structure
Formula
C14H17F3N2O2S
Molecular Weight
334.363
Canonical SMILES
NS(=O)(=O)c1ccc(NC2CC3CCC2C3)cc1C(F)(F)F
    Show/Hide
InChI
InChI=1S/C14H17F3N2O2S/c15-14(16,17)11-7-10(3-4-13(11)22(18,20)21)19-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,19H,1-2,5-6H2,(H2,18,20,21)
    Show/Hide
InChIKey
XVAQILMJUQWQSE-UHFFFAOYSA-N
Physicochemical Property
logP
2.9533
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
72.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 68488950
ChEMBL ID
CHEMBL3945138
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 2133 nM
   TI
   LI
   LO
   TS
2
Ki = 1199 nM
   TI
   LI
   LO
   TS