General Information of the Compound
Compound ID
CP0480824
Compound Name
US9434711, 393
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Structure
Formula
C21H22BrNO4S2
Molecular Weight
496.448
Canonical SMILES
CCCCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(cc1)C(O)=O
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InChI
InChI=1S/C21H22BrNO4S2/c1-2-3-4-7-14-23(20-19(22)17-8-5-6-9-18(17)28-20)29(26,27)16-12-10-15(11-13-16)21(24)25/h5-6,8-13H,2-4,7,14H2,1H3,(H,24,25)
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InChIKey
SIJUUZTYHXHWQL-UHFFFAOYSA-N
Physicochemical Property
logP
6.1376
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
74.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 66907883
ChEMBL ID
CHEMBL3967131
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 = 5 nM
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