General Information of the Compound
Compound ID
CP0400382
Compound Name
US9434711, 269
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Structure
Formula
C13H14BrF3N2O2S2
Molecular Weight
431.299
Canonical SMILES
CN(C)S(=O)(=O)N(CCC(F)(F)F)c1sc2ccccc2c1Br
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InChI
InChI=1S/C13H14BrF3N2O2S2/c1-18(2)23(20,21)19(8-7-13(15,16)17)12-11(14)9-5-3-4-6-10(9)22-12/h3-6H,7-8H2,1-2H3
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InChIKey
OUTXQGRUGHWIEE-UHFFFAOYSA-N
Physicochemical Property
logP
4.229
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
40.62
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 66906840
ChEMBL ID
CHEMBL3935271
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 = 16 nM
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