General Information of the Compound
Compound ID
CP0556459
Compound Name
US8987445, 223
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Structure
Formula
C29H25F3N2O5S
Molecular Weight
570.589
Canonical SMILES
COC1(CCc2cc(CN(c3ncc4ccccc4c3C)S(=O)(=O)c3ccc(cc3)C(O)=O)ccc12)C(F)(F)F
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InChI
InChI=1S/C29H25F3N2O5S/c1-18-24-6-4-3-5-22(24)16-33-26(18)34(40(37,38)23-10-8-20(9-11-23)27(35)36)17-19-7-12-25-21(15-19)13-14-28(25,39-2)29(30,31)32/h3-12,15-16H,13-14,17H2,1-2H3,(H,35,36)
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InChIKey
FBBLATJHZQLOLR-UHFFFAOYSA-N
Physicochemical Property
logP
5.98712
Rotatable Bonds
7
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).

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PubChem ID
CID: 91937539
ChEMBL ID
CHEMBL3687394
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 = 3.5 nM
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