General Information of the Compound
Compound ID
CP0492964
Compound Name
US9434711, 773
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Structure
Formula
C22H19F3N2O3S2
Molecular Weight
480.533
Canonical SMILES
CC(=O)c1c(sc2ccccc12)N(CCCCC(F)(F)F)S(=O)(=O)c1ccc(cc1)C#N
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InChI
InChI=1S/C22H19F3N2O3S2/c1-15(28)20-18-6-2-3-7-19(18)31-21(20)27(13-5-4-12-22(23,24)25)32(29,30)17-10-8-16(14-26)9-11-17/h2-3,6-11H,4-5,12-13H2,1H3
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InChIKey
DIHOOHYLIKKWSI-UHFFFAOYSA-N
Physicochemical Property
logP
5.90348
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
78.24
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: 66906954
ChEMBL ID
CHEMBL3921819
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 = 16.7 nM
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