General Information of the Compound
Compound ID
CP0402743
Compound Name
US9422235, 37
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Structure
Formula
C18H13F5N2O3S
Molecular Weight
432.37
Canonical SMILES
Fc1ccc(Nc2ccc(c(c2)C(F)(F)F)S(=O)(=O)NCc2ccco2)c(F)c1
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InChI
InChI=1S/C18H13F5N2O3S/c19-11-3-5-16(15(20)8-11)25-12-4-6-17(14(9-12)18(21,22)23)29(26,27)24-10-13-2-1-7-28-13/h1-9,24-25H,10H2
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InChIKey
IVLALHAWSBHIRR-UHFFFAOYSA-N
Physicochemical Property
logP
4.7987
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
71.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 24947803
SID: 56245548
ChEMBL ID
CHEMBL3961507
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 = 1176 nM
   TI
   LI
   LO
   TS
2
Ki = 471 nM
   TI
   LI
   LO
   TS