General Information of the Compound
Compound ID
CP0479861
Compound Name
US9067935, 99
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Structure
Formula
C24H17ClF3N5O2S
Molecular Weight
531.947
Canonical SMILES
FC(F)(F)c1cccc(CN(c2nc3ccccn3c2Cl)S(=O)(=O)c2ccc(cc2)-n2cccn2)c1
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InChI
InChI=1S/C24H17ClF3N5O2S/c25-22-23(30-21-7-1-2-13-31(21)22)33(16-17-5-3-6-18(15-17)24(26,27)28)36(34,35)20-10-8-19(9-11-20)32-14-4-12-29-32/h1-15H,16H2
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InChIKey
DKIXSAPFTXVQEZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.5877
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
72.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 67966891
ChEMBL ID
CHEMBL3688305
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 = 15.1 nM
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