General Information of the Compound
Compound ID
CP0563869
Compound Name
US9067935, 76
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Structure
Formula
C24H20Cl2F3N5O4S
Molecular Weight
602.422
Canonical SMILES
FC(F)(F)Oc1ccc(CN(c2nc3ccc(Cl)cn3c2Cl)S(=O)(=O)c2ccc(nc2)N2CCOCC2)cc1
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InChI
InChI=1S/C24H20Cl2F3N5O4S/c25-17-3-7-21-31-23(22(26)33(21)15-17)34(14-16-1-4-18(5-2-16)38-24(27,28)29)39(35,36)19-6-8-20(30-13-19)32-9-11-37-12-10-32/h1-8,13,15H,9-12,14H2
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InChIKey
ZADSVZPWPIIZSG-UHFFFAOYSA-N
Physicochemical Property
logP
5.1668
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
89.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 57377296
SID: 136883068
ChEMBL ID
CHEMBL3688279
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 = 70.5 nM
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