General Information of the Compound
Compound ID
CP0489596
Compound Name
US9422235, 29
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Structure
Formula
C20H19F3N2O5S
Molecular Weight
456.442
Canonical SMILES
COc1cc(Nc2ccc(c(c2)C(F)(F)F)S(=O)(=O)NCc2ccco2)cc(OC)c1
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InChI
InChI=1S/C20H19F3N2O5S/c1-28-16-8-14(9-17(11-16)29-2)25-13-5-6-19(18(10-13)20(21,22)23)31(26,27)24-12-15-4-3-7-30-15/h3-11,24-25H,12H2,1-2H3
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InChIKey
IMRLDBWTVGRTPM-UHFFFAOYSA-N
Physicochemical Property
logP
4.5377
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
89.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 68489538
ChEMBL ID
CHEMBL3906589
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 = 11380 nM
   TI
   LI
   LO
   TS
2
Ki = 5045 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 = 344 nM
   TI
   LI
   LO
   TS
2
Ki = 152 nM
   TI
   LI
   LO
   TS