General Information of the Compound
Compound ID
CP0930220
Compound Name
US9067935, 107
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Structure
Formula
C23H18F3N3O5S
Molecular Weight
505.474
Canonical SMILES
Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)nc2ccccn12
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InChI
InChI=1S/C23H18F3N3O5S/c1-15-21(27-20-4-2-3-13-28(15)20)29(14-16-5-9-18(10-6-16)34-23(24,25)26)35(32,33)19-11-7-17(8-12-19)22(30)31/h2-13H,14H2,1H3,(H,30,31)
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InChIKey
YPILCPWOTPAOLK-UHFFFAOYSA-N
Physicochemical Property
logP
4.63502
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
101.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 67960507
ChEMBL ID
CHEMBL3962239
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 = 5.68 nM
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