General Information of the Compound
Compound ID
CP0455403
Compound Name
3-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-N-ethylsulfonyl-1-methylindole-6-carboxamide
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Structure
Formula
C21H24ClN3O4S
Molecular Weight
449.96
Canonical SMILES
CCS(=O)(=O)NC(=O)c1ccc2c(cn(C)c2c1)-c1cnc(OCC(C)C)c(Cl)c1
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InChI
InChI=1S/C21H24ClN3O4S/c1-5-30(27,28)24-20(26)14-6-7-16-17(11-25(4)19(16)9-14)15-8-18(22)21(23-10-15)29-12-13(2)3/h6-11,13H,5,12H2,1-4H3,(H,24,26)
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InChIKey
PMZAJXSRPAMGQD-UHFFFAOYSA-N
Physicochemical Property
logP
4.008
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
90.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 132020491
ChEMBL ID
CHEMBL4294322
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)  2
1
IC50 = 5673 nM
   TI
   LI
   LO
   TS
2
IC50 = 5700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 38 nM
   TI
   LI
   LO
   TS
2
IC50 = 154 nM
   TI
   LI
   LO
   TS