General Information of the Compound
Compound ID
CP0493316
Compound Name
US8987445, 12
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Structure
Formula
C24H16F4N3NaO4S
Molecular Weight
541.458
Canonical SMILES
Cc1c(ncc2ccccc12)N(Cc1ccc(F)c(n1)C(F)(F)F)S(=O)(=O)c1ccc(cc1)C(=O)O[Na]
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InChI
InChI=1S/C24H17F4N3O4S.Na/c1-14-19-5-3-2-4-16(19)12-29-22(14)31(13-17-8-11-20(25)21(30-17)24(26,27)28)36(34,35)18-9-6-15(7-10-18)23(32)33;/h2-12H,13H2,1H3,(H,32,33);/q;+1/p-1
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InChIKey
KRQCMAGRZCEWQO-UHFFFAOYSA-M
Physicochemical Property
logP
4.73192
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
89.46
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: 68289725
ChEMBL ID
CHEMBL3682544
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 = 43 nM
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