General Information of the Compound
Compound ID
CP0386230
Compound Name
6-(cyclopropylmethoxy)-N-[3-(3-fluoroazetidine-1-carbonyl)pentan-3-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
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Structure
Formula
C23H33FN4O4
Molecular Weight
448.539
Canonical SMILES
CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OCC2CC2)n1)C(=O)N1CC(F)C1
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InChI
InChI=1S/C23H33FN4O4/c1-4-23(5-2,22(30)28-10-16(24)11-28)26-20(29)18-8-9-19(27-12-17(13-27)31-3)21(25-18)32-14-15-6-7-15/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,26,29)
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InChIKey
RYSSHMFOXLUKBJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.1743
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 118418666
ChEMBL ID
CHEMBL3582012
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 = 4.4 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS
3
Ki = 18.3 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 = 6.9 nM
   TI
   LI
   LO
   TS