General Information of the Compound
Compound ID
CP0425214
Compound Name
6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
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Structure
Formula
C21H32N4O4
Molecular Weight
404.511
Canonical SMILES
CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OCC2CC2)n1)C(=O)NC
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InChI
InChI=1S/C21H32N4O4/c1-5-21(6-2,20(27)22-3)24-18(26)16-9-10-17(25-11-15(12-25)28-4)19(23-16)29-13-14-7-8-14/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,22,27)(H,24,26)
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InChIKey
DFWSVWORWUYNBX-UHFFFAOYSA-N
Physicochemical Property
logP
1.74
Rotatable Bonds
10
Heavy Atom Count
29
Polar Areas
92.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 118418663
ChEMBL ID
CHEMBL3582009
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  3
1
EC50 = 47 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS
3
Ki = 169.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT01998, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 60.4 nM
   TI
   LI
   LO
   TS