General Information of the Compound
Compound ID
CP0406585
Compound Name
US9422235, 103
    Show/Hide
Structure
Formula
C15H20F3N3O3S
Molecular Weight
379.404
Canonical SMILES
FC(F)(F)c1cc(NN2CCOCC2)ccc1S(=O)(=O)NCC1CC1
    Show/Hide
InChI
InChI=1S/C15H20F3N3O3S/c16-15(17,18)13-9-12(20-21-5-7-24-8-6-21)3-4-14(13)25(22,23)19-10-11-1-2-11/h3-4,9,11,19-20H,1-2,5-8,10H2
    Show/Hide
InChIKey
GBKYWMPQGYRQAQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.0528
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 24946000
SID: 56243704
ChEMBL ID
CHEMBL3957783
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 = 663 nM
   TI
   LI
   LO
   TS
2
Ki = 393 nM
   TI
   LI
   LO
   TS