General Information of the Compound
Compound ID
CP0531480
Compound Name
US9434711, 332
    Show/Hide
Structure
Formula
C26H19F4N3O2S2
Molecular Weight
545.583
Canonical SMILES
Cc1c(sc2ccccc12)N(Cc1ccc(F)c(c1)C(F)(F)F)S(=O)(=O)c1ccc(cc1)-n1cccn1
    Show/Hide
InChI
InChI=1S/C26H19F4N3O2S2/c1-17-21-5-2-3-6-24(21)36-25(17)33(16-18-7-12-23(27)22(15-18)26(28,29)30)37(34,35)20-10-8-19(9-11-20)32-14-4-13-31-32/h2-15H,16H2,1H3
    Show/Hide
InChIKey
BERQZFVESIMOKZ-UHFFFAOYSA-N
Physicochemical Property
logP
6.94882
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
55.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
37

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 66907153
ChEMBL ID
CHEMBL3976176
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 = 7 nM
   TI
   LI
   LO
   TS