General Information of the Compound
Compound ID
CP0542809
Compound Name
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
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Structure
Formula
C17H18ClF2N5O3S
Molecular Weight
445.879
Canonical SMILES
NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2N2CCCC(F)(F)CC2)ccn1
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InChI
InChI=1S/C17H18ClF2N5O3S/c18-13-3-2-12(15(24-13)25-8-1-5-17(19,20)6-9-25)16(26)23-11-4-7-22-14(10-11)29(21,27)28/h2-4,7,10H,1,5-6,8-9H2,(H2,21,27,28)(H,22,23,26)
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InChIKey
WJTFDOWBRLNSDR-UHFFFAOYSA-N
Physicochemical Property
logP
2.6553
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
118.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 146525797
ChEMBL ID
CHEMBL4752525
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: PT02752, Sodium channel protein type 10 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 5.8 nM
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