General Information of the Compound
Compound ID
CP0419254
Compound Name
US9067935, 111
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Structure
Formula
C23H18ClF2N3O4S
Molecular Weight
505.93
Canonical SMILES
COC(=O)c1ccc(cc1)S(=O)(=O)N(Cc1ccc(F)c(F)c1)c1nc2ccc(Cl)cn2c1C
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InChI
InChI=1S/C23H18ClF2N3O4S/c1-14-22(27-21-10-6-17(24)13-28(14)21)29(12-15-3-9-19(25)20(26)11-15)34(31,32)18-7-4-16(5-8-18)23(30)33-2/h3-11,13H,12H2,1-2H3
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InChIKey
YJYZMDWMEPXHJF-UHFFFAOYSA-N
Physicochemical Property
logP
4.75642
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
80.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 57378058
SID: 136883923
ChEMBL ID
CHEMBL3688321
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 = 81.5 nM
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