General Information of the Compound
Compound ID
CP0442253
Compound Name
US8987445, 34
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Structure
Formula
C26H20F3N2NaO6S
Molecular Weight
568.505
Canonical SMILES
COc1nc(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(cc2)C(=O)O[Na])c(C)c2ccccc12
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InChI
InChI=1S/C26H21F3N2O6S.Na/c1-16-21-5-3-4-6-22(21)24(36-2)30-23(16)31(15-17-7-11-19(12-8-17)37-26(27,28)29)38(34,35)20-13-9-18(10-14-20)25(32)33;/h3-14H,15H2,1-2H3,(H,32,33);/q;+1/p-1
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InChIKey
IUTIAEYDHHHCAR-UHFFFAOYSA-M
Physicochemical Property
logP
5.08622
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
95.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 91937407
ChEMBL ID
CHEMBL3682556
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: PT03065, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2.5 nM
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