General Information of the Compound
Compound ID
CP0388311
Compound Name
2-(5-amino-1,2-oxazol-3-yl)propan-2-yl 5-cyclopentyl-6-(cyclopropylmethoxy)pyridine-2-carboxylate
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Structure
Formula
C21H27N3O4
Molecular Weight
385.464
Canonical SMILES
CC(C)(OC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1)c1cc(N)on1
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InChI
InChI=1S/C21H27N3O4/c1-21(2,17-11-18(22)28-24-17)27-20(25)16-10-9-15(14-5-3-4-6-14)19(23-16)26-12-13-7-8-13/h9-11,13-14H,3-8,12,22H2,1-2H3
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InChIKey
DHKPUFSJXNHFGU-UHFFFAOYSA-N
Physicochemical Property
logP
4.1903
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
100.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 122179280
ChEMBL ID
CHEMBL3582025
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 = 9.6 nM
   TI
   LI
   LO
   TS
2
EC50 = 948.2 nM
   TI
   LI
   LO
   TS
3
Ki = 351.9 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 = 69.7 nM
   TI
   LI
   LO
   TS