General Information of the Compound
Compound ID
CP0419257
Compound Name
US9434711, 631
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Structure
Formula
C22H22F3NO4S2
Molecular Weight
485.549
Canonical SMILES
COC(=O)c1ccc(cc1)S(=O)(=O)N(CCCCC(F)(F)F)c1sc2ccccc2c1C
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InChI
InChI=1S/C22H22F3NO4S2/c1-15-18-7-3-4-8-19(18)31-20(15)26(14-6-5-13-22(23,24)25)32(28,29)17-11-9-16(10-12-17)21(27)30-2/h3-4,7-12H,5-6,13-14H2,1-2H3
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InChIKey
AENWOIGRZWYRPN-UHFFFAOYSA-N
Physicochemical Property
logP
5.92422
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
63.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 66907483
ChEMBL ID
CHEMBL3923368
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 = 26.3 nM
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