General Information of the Compound
Compound ID
CP0556987
Compound Name
US9067935, 53
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Structure
Formula
C24H22F3N3O2S
Molecular Weight
473.52
Canonical SMILES
CC(C)c1c(nc2ccccn12)N(Cc1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C24H22F3N3O2S/c1-17(2)22-23(28-21-10-6-7-15-29(21)22)30(33(31,32)20-8-4-3-5-9-20)16-18-11-13-19(14-12-18)24(25,26)27/h3-15,17H,16H2,1-2H3
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InChIKey
WSPVKUJQACCHPR-UHFFFAOYSA-N
Physicochemical Property
logP
5.872
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
54.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 57377519
SID: 136883326
ChEMBL ID
CHEMBL3688289
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 = 3.19 nM
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