General Information of the Compound
Compound ID
CP0561155
Compound Name
US8987445, 222
    Show/Hide
Structure
Formula
C28H24ClF3N2O5S
Molecular Weight
593.023
Canonical SMILES
COC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(cc2)C(O)=O)cc1Cl)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C28H24ClF3N2O5S/c1-17-22-7-5-4-6-20(22)15-33-25(17)34(40(37,38)21-11-9-19(10-12-21)26(35)36)16-18-8-13-23(24(29)14-18)27(2,39-3)28(30,31)32/h4-15H,16H2,1-3H3,(H,35,36)
    Show/Hide
InChIKey
IQBXVKMNIUDQGA-UHFFFAOYSA-N
Physicochemical Property
logP
6.71422
Rotatable Bonds
8
Heavy Atom Count
40
Polar Areas
96.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
40

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 91937538
ChEMBL ID
CHEMBL3687393
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 = 1.6 nM
   TI
   LI
   LO
   TS