General Information of the Compound
Compound ID
CP0565747
Compound Name
US9434711, 504
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Structure
Formula
C22H22F3NO5S2
Molecular Weight
501.548
Canonical SMILES
COC(=O)c1ccc(cc1)S(=O)(=O)N(CCC(F)(F)F)c1sc2ccccc2c1C(C)(C)O
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InChI
InChI=1S/C22H22F3NO5S2/c1-21(2,28)18-16-6-4-5-7-17(16)32-19(18)26(13-12-22(23,24)25)33(29,30)15-10-8-14(9-11-15)20(27)31-3/h4-11,28H,12-13H2,1-3H3
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InChIKey
MBSPCAMGLUSZAA-UHFFFAOYSA-N
Physicochemical Property
logP
5.063
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
83.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 66907517
ChEMBL ID
CHEMBL3890058
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: PT00608, Transient receptor potential M8 protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 18 nM
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