General Information of the Compound
Compound ID
CP0426547
Compound Name
US8987445, 129
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Structure
Formula
C25H18BrF3N2O5S
Molecular Weight
595.393
Canonical SMILES
Cc1c(nc(Br)c2ccccc12)N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(cc1)C(O)=O
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InChI
InChI=1S/C25H18BrF3N2O5S/c1-15-20-4-2-3-5-21(20)22(26)30-23(15)31(14-16-6-10-18(11-7-16)36-25(27,28)29)37(34,35)19-12-8-17(9-13-19)24(32)33/h2-13H,14H2,1H3,(H,32,33)
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InChIKey
OEZIXEVGYSCBBC-UHFFFAOYSA-N
Physicochemical Property
logP
6.29802
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
96.8
Hydrogen Bond Donor Count
1
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: 91937435
ChEMBL ID
CHEMBL3682606
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 = 15 nM
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