General Information of the Compound
Compound ID
CP0420630
Compound Name
N-[1-(3-chloro-5-cyanopyridin-2-yl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
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Structure
Formula
C20H17ClN6O
Molecular Weight
392.85
Canonical SMILES
Cc1nnc2ccc(cc2c1C)C(=O)NC1CN(C1)c1ncc(cc1Cl)C#N
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InChI
InChI=1S/C20H17ClN6O/c1-11-12(2)25-26-18-4-3-14(6-16(11)18)20(28)24-15-9-27(10-15)19-17(21)5-13(7-22)8-23-19/h3-6,8,15H,9-10H2,1-2H3,(H,24,28)
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InChIKey
IFYUHWDEWAPWJY-UHFFFAOYSA-N
Physicochemical Property
logP
2.78532
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
94.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 135125807
ChEMBL ID
CHEMBL4561636
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: PT02446, Metabotropic glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 138 nM
   TI
   LI
   LO
   TS
Protein ID: PT02199, Metabotropic glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 304 nM
   TI
   LI
   LO
   TS