General Information of the Compound
Compound ID
CP0348995
Compound Name
N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-2-methylpyrazole-3-carboxamide
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Structure
Formula
C17H16ClN5O2
Molecular Weight
357.801
Canonical SMILES
COc1ccc(Cl)c(c1)-c1ccc(NC(=O)c2ccnn2C)nc1N
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InChI
InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)
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InChIKey
ZRJGMDIPCQOGNI-UHFFFAOYSA-N
Physicochemical Property
logP
2.9786
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
95.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 57582353
ChEMBL ID
CHEMBL3589904
DrugBank ID
DB12468
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: PT02267, Sodium channel protein type 1 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 37000 nM
   TI
   LI
   LO
   TS
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)  2
1
IC50 = 190 nM
   TI
   LI
   LO
   TS
2
IC50 = 700 nM
   TI
   LI
   LO
   TS
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 = 37000 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)  1
1
IC50 = 36000 nM
   TI
   LI
   LO
   TS