General Information of the Compound
Compound ID
CP0511963
Compound Name
US9422235, 89
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Structure
Formula
C21H31F3N2O2S
Molecular Weight
432.552
Canonical SMILES
CC(C)(C)C1CCC(CC1)Nc1ccc(c(c1)C(F)(F)F)S(=O)(=O)NCC1CC1
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InChI
InChI=1S/C21H31F3N2O2S/c1-20(2,3)15-6-8-16(9-7-15)26-17-10-11-19(18(12-17)21(22,23)24)29(27,28)25-13-14-4-5-14/h10-12,14-16,25-26H,4-9,13H2,1-3H3
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InChIKey
LCXRSRUMUPQQQR-UHFFFAOYSA-N
Physicochemical Property
logP
5.4105
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
58.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 24946361
SID: 56244081
ChEMBL ID
CHEMBL3929652
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 = 1893 nM
   TI
   LI
   LO
   TS
2
Ki = 1068 nM
   TI
   LI
   LO
   TS