General Information of the Compound
Compound ID
CP0474906
Compound Name
US9434711, 274
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Structure
Formula
C18H16BrNO5S2
Molecular Weight
470.366
Canonical SMILES
COCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(cc1)C(O)=O
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InChI
InChI=1S/C18H16BrNO5S2/c1-25-11-10-20(17-16(19)14-4-2-3-5-15(14)26-17)27(23,24)13-8-6-12(7-9-13)18(21)22/h2-9H,10-11H2,1H3,(H,21,22)
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InChIKey
AJWNWZNCQIXGSC-UHFFFAOYSA-N
Physicochemical Property
logP
4.2037
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
83.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 66907440
ChEMBL ID
CHEMBL3894711
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 = 36 nM
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