General Information of the Compound
Compound ID
CP0444989
Compound Name
US9434711, 681
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Structure
Formula
C18H14Cl3F3N2O4S3
Molecular Weight
581.874
Canonical SMILES
CS(=O)(=O)Nc1c(Cl)cc(cc1Cl)S(=O)(=O)N(CCC(F)(F)F)c1sc2ccccc2c1Cl
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InChI
InChI=1S/C18H14Cl3F3N2O4S3/c1-32(27,28)25-16-12(19)8-10(9-13(16)20)33(29,30)26(7-6-18(22,23)24)17-15(21)11-4-2-3-5-14(11)31-17/h2-5,8-9,25H,6-7H2,1H3
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InChIKey
PMFJCYACAKFRNB-UHFFFAOYSA-N
Physicochemical Property
logP
6.3807
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
83.55
Hydrogen Bond Donor Count
1
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: 87198961
ChEMBL ID
CHEMBL3934659
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 = 67.4 nM
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