General Information of the Compound
Compound ID
CP0380529
Compound Name
N-[[5-chloro-6-[(6-methylpyridin-3-yl)amino]pyridin-3-yl]methyl]-N-propyl-1,3-thiazole-2-carboxamide
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Structure
Formula
C19H20ClN5OS
Molecular Weight
401.923
Canonical SMILES
CCCN(Cc1cnc(Nc2ccc(C)nc2)c(Cl)c1)C(=O)c1nccs1
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InChI
InChI=1S/C19H20ClN5OS/c1-3-7-25(19(26)18-21-6-8-27-18)12-14-9-16(20)17(23-10-14)24-15-5-4-13(2)22-11-15/h4-6,8-11H,3,7,12H2,1-2H3,(H,23,24)
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InChIKey
ZISOUEKJJLDSFS-UHFFFAOYSA-N
Physicochemical Property
logP
4.69092
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
71.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 122184233
ChEMBL ID
CHEMBL3600432
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 584 nM
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