General Information of the Compound
Compound ID
CP0419653
Compound Name
US9422235, 27
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Structure
Formula
C19H23ClN2O5S
Molecular Weight
426.922
Canonical SMILES
COc1cc(Nc2ccc(c(Cl)c2)S(=O)(=O)NCC2CCCO2)cc(OC)c1
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InChI
InChI=1S/C19H23ClN2O5S/c1-25-16-8-14(9-17(11-16)26-2)22-13-5-6-19(18(20)10-13)28(23,24)21-12-15-4-3-7-27-15/h5-6,8-11,15,21-22H,3-4,7,12H2,1-2H3
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InChIKey
NUEREGULGFAGFS-UHFFFAOYSA-N
Physicochemical Property
logP
3.5581
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
85.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 68489378
ChEMBL ID
CHEMBL3932103
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 = 1441 nM
   TI
   LI
   LO
   TS
2
Ki = 682 nM
   TI
   LI
   LO
   TS