General Information of the Compound
Compound ID
CP0444514
Compound Name
N-[1-(2,5-dichloropyridin-4-yl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
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Structure
Formula
C19H17Cl2N5O
Molecular Weight
402.285
Canonical SMILES
Cc1nnc2ccc(cc2c1C)C(=O)NC1CN(C1)c1cc(Cl)ncc1Cl
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InChI
InChI=1S/C19H17Cl2N5O/c1-10-11(2)24-25-16-4-3-12(5-14(10)16)19(27)23-13-8-26(9-13)17-6-18(21)22-7-15(17)20/h3-7,13H,8-9H2,1-2H3,(H,23,27)
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InChIKey
XULUJYUVCVOHBY-UHFFFAOYSA-N
Physicochemical Property
logP
3.56704
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
71.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 135126573
ChEMBL ID
CHEMBL4437035
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: 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 = 116 nM
   TI
   LI
   LO
   TS
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 = 230 nM
   TI
   LI
   LO
   TS