General Information of the Compound
Compound ID
CP0561144
Compound Name
US8987445, 147
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Structure
Formula
C24H19F3N3NaO5S
Molecular Weight
541.483
Canonical SMILES
Cc1c(ncc2ccn(C)c12)N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Na]
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InChI
InChI=1S/C24H20F3N3O5S.Na/c1-15-21-18(11-12-29(21)2)13-28-22(15)30(14-16-3-7-19(8-4-16)35-24(25,26)27)36(33,34)20-9-5-17(6-10-20)23(31)32;/h3-13H,14H2,1-2H3,(H,31,32);/q;+1/p-1
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InChIKey
AXYDMVQMENOXAY-UHFFFAOYSA-M
Physicochemical Property
logP
4.41612
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
90.73
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 91937457
ChEMBL ID
CHEMBL3687321
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 = 870 nM
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