General Information of the Compound
Compound ID
CP0451415
Compound Name
US9434711, 75
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Structure
Formula
C22H18F4N2O2S3
Molecular Weight
514.591
Canonical SMILES
Cc1nc(C)c(s1)S(=O)(=O)N(Cc1ccc(F)c(c1)C(F)(F)F)c1sc2ccccc2c1C
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InChI
InChI=1S/C22H18F4N2O2S3/c1-12-16-6-4-5-7-19(16)32-20(12)28(33(29,30)21-13(2)27-14(3)31-21)11-15-8-9-18(23)17(10-15)22(24,25)26/h4-10H,11H2,1-3H3
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InChIKey
ZWPSUFOLQCWAOP-UHFFFAOYSA-N
Physicochemical Property
logP
6.83646
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
50.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 66907452
ChEMBL ID
CHEMBL3960827
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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