General Information of the Compound
Compound ID
CP0488775
Compound Name
US8987445, 30
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Structure
Formula
C25H17F4N2NaO4S
Molecular Weight
540.47
Canonical SMILES
Cc1c(ncc2ccccc12)N(Cc1ccc(F)c(c1)C(F)(F)F)S(=O)(=O)c1ccc(cc1)C(=O)O[Na]
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InChI
InChI=1S/C25H18F4N2O4S.Na/c1-15-20-5-3-2-4-18(20)13-30-23(15)31(14-16-6-11-22(26)21(12-16)25(27,28)29)36(34,35)19-9-7-17(8-10-19)24(32)33;/h2-13H,14H2,1H3,(H,32,33);/q;+1/p-1
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InChIKey
YEPYEWXBPRAUAE-UHFFFAOYSA-M
Physicochemical Property
logP
5.33692
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
76.57
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 91937405
ChEMBL ID
CHEMBL3682553
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 = 4.9 nM
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