General Information of the Compound
Compound ID
CP0442258
Compound Name
US8987445, 113
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Structure
Formula
C26H21F3N2O6S
Molecular Weight
546.523
Canonical SMILES
CC(O)c1c(ncc2ccccc12)N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(cc1)C(O)=O
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InChI
InChI=1S/C26H21F3N2O6S/c1-16(32)23-22-5-3-2-4-19(22)14-30-24(23)31(15-17-6-10-20(11-7-17)37-26(27,28)29)38(35,36)21-12-8-18(9-13-21)25(33)34/h2-14,16,32H,15H2,1H3,(H,33,34)
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InChIKey
HACDSJDAPXKLFZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.2804
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
117.03
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 86707387
ChEMBL ID
CHEMBL3682594
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 = 25 nM
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