General Information of the Compound
Compound ID
CP0419648
Compound Name
US9422235, 34
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Structure
Formula
C21H27F3N2O6S
Molecular Weight
492.516
Canonical SMILES
COCCN(CCOC)S(=O)(=O)c1ccc(Nc2cc(OC)cc(OC)c2)cc1C(F)(F)F
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InChI
InChI=1S/C21H27F3N2O6S/c1-29-9-7-26(8-10-30-2)33(27,28)20-6-5-15(13-19(20)21(22,23)24)25-16-11-17(31-3)14-18(12-16)32-4/h5-6,11-14,25H,7-10H2,1-4H3
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InChIKey
NIGNSSJZUNHUFJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.7497
Rotatable Bonds
12
Heavy Atom Count
33
Polar Areas
86.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 24947805
SID: 56245550
ChEMBL ID
CHEMBL3940055
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 12000 nM
   TI
   LI
   LO
   TS
2
Ki = 6000 nM
   TI
   LI
   LO
   TS
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 = 4000 nM
   TI
   LI
   LO
   TS
2
Ki = 1692 nM
   TI
   LI
   LO
   TS