General Information of the Compound
Compound ID
CP0400473
Compound Name
US9422235, 74
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Structure
Formula
C20H27F3N2O2S
Molecular Weight
416.509
Canonical SMILES
CC(C)(NS(=O)(=O)c1ccc(NC2CC3CCC2C3)cc1C(F)(F)F)C1CC1
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InChI
InChI=1S/C20H27F3N2O2S/c1-19(2,14-5-6-14)25-28(26,27)18-8-7-15(11-16(18)20(21,22)23)24-17-10-12-3-4-13(17)9-12/h7-8,11-14,17,24-25H,3-6,9-10H2,1-2H3
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InChIKey
XIMWVTODMNEYPM-UHFFFAOYSA-N
Physicochemical Property
logP
4.7728
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
58.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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).

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PubChem ID
CID: 24946880
SID: 56244603
ChEMBL ID
CHEMBL3975498
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 = 153 nM
   TI
   LI
   LO
   TS
2
Ki = 69.15 nM
   TI
   LI
   LO
   TS