General Information of the Compound
Compound ID
CP0572470
Compound Name
US9434711, 799
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Structure
Formula
C25H23F3N2O3S2
Molecular Weight
520.598
Canonical SMILES
CN(C)c1ccc(cc1)S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
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InChI
InChI=1S/C25H23F3N2O3S2/c1-17-22-6-4-5-7-23(22)34-24(17)30(16-18-8-12-20(13-9-18)33-25(26,27)28)35(31,32)21-14-10-19(11-15-21)29(2)3/h4-15H,16H2,1-3H3
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InChIKey
ACRDCRPAKLGEJU-UHFFFAOYSA-N
Physicochemical Property
logP
6.56982
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
49.85
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 57920527
ChEMBL ID
CHEMBL3950935
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 = 3.9 nM
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