General Information of the Compound
Compound ID
CP0419362
Compound Name
US9212182, 533
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Structure
Formula
C26H17ClF3N3O5S
Molecular Weight
575.952
Canonical SMILES
COc1cc(c(Cl)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1cccc(c1)C(F)(F)F
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InChI
InChI=1S/C26H17ClF3N3O5S/c1-37-23-13-19(15-3-2-4-17(11-15)26(28,29)30)20(27)14-22(23)33-21-7-6-18(12-16(21)5-8-25(33)34)39(35,36)32-24-9-10-38-31-24/h2-14H,1H3,(H,31,32)
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InChIKey
RBMIPBOQLVUBKL-UHFFFAOYSA-N
Physicochemical Property
logP
6.1273
Rotatable Bonds
6
Heavy Atom Count
39
Polar Areas
103.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 117741591
ChEMBL ID
CHEMBL3951310
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: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS