General Information of the Compound
Compound ID
CP0392346
Compound Name
3-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-1-methyl-N-methylsulfonylindazole-6-carboxamide
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Structure
Formula
C19H21ClN4O4S
Molecular Weight
436.921
Canonical SMILES
CC(C)COc1ncc(cc1Cl)-c1nn(C)c2cc(ccc12)C(=O)NS(C)(=O)=O
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InChI
InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-15(20)7-13(9-21-19)17-14-6-5-12(8-16(14)24(3)22-17)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)
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InChIKey
LAGKKGKWRZUUSJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.0129
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
103.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 132020571
ChEMBL ID
CHEMBL4280298
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 = 6500 nM
   TI
   LI
   LO
   TS
2
IC50 = 6508 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)  3
1
IC50 = 11 nM
   TI
   LI
   LO
   TS
2
IC50 = 66 nM
   TI
   LI
   LO
   TS
3
IC50 = 67 nM
   TI
   LI
   LO
   TS