General Information of the Compound
Compound ID
CP0445191
Compound Name
US9422235, 64
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Structure
Formula
C21H25Cl2F3N2O2S
Molecular Weight
497.41
Canonical SMILES
CC(C)(C)CC(C)(C)NS(=O)(=O)c1ccc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F
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InChI
InChI=1S/C21H25Cl2F3N2O2S/c1-19(2,3)12-20(4,5)28-31(29,30)18-9-7-14(11-15(18)21(24,25)26)27-17-8-6-13(22)10-16(17)23/h6-11,27-28H,12H2,1-5H3
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InChIKey
MXZVYDXZRAJVDA-UHFFFAOYSA-N
Physicochemical Property
logP
7.2489
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
58.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 24947059
SID: 56244784
ChEMBL ID
CHEMBL3917235
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 = 4934 nM
   TI
   LI
   LO
   TS
2
Ki = 2774 nM
   TI
   LI
   LO
   TS