General Information of the Compound
Compound ID
CP0551185
Compound Name
US8987445, 2
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Structure
Formula
C25H18F3N2NaO5S
Molecular Weight
538.479
Canonical SMILES
Cc1c(ncc2ccccc12)N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Na]
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InChI
InChI=1S/C25H19F3N2O5S.Na/c1-16-22-5-3-2-4-19(22)14-29-23(16)30(15-17-6-10-20(11-7-17)35-25(26,27)28)36(33,34)21-12-8-18(9-13-21)24(31)32;/h2-14H,15H2,1H3,(H,31,32);/q;+1/p-1
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InChIKey
JTNKBTUBIVFIPA-UHFFFAOYSA-M
Physicochemical Property
logP
5.07762
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
85.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 68289387
ChEMBL ID
CHEMBL3682539
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 = 2.7 nM
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