General Information of the Compound
Compound ID
CP0483272
Compound Name
US9422235, 107
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Structure
Formula
C18H26F3N3O2S
Molecular Weight
405.486
Canonical SMILES
CC(C)(NS(=O)(=O)c1ccc(NN2CCCCC2)cc1C(F)(F)F)C1CC1
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InChI
InChI=1S/C18H26F3N3O2S/c1-17(2,13-6-7-13)23-27(25,26)16-9-8-14(12-15(16)18(19,20)21)22-24-10-4-3-5-11-24/h8-9,12-13,22-23H,3-7,10-11H2,1-2H3
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InChIKey
ZQLQOIAWUSKDNB-UHFFFAOYSA-N
Physicochemical Property
logP
3.9851
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
61.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 24945996
SID: 56243700
ChEMBL ID
CHEMBL3895713
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 = 187 nM
   TI
   LI
   LO
   TS
2
Ki = 114 nM
   TI
   LI
   LO
   TS