General Information of the Compound
Compound ID
CP0536610
Compound Name
N-[2,7-bis(furan-2-yl)-1,3-benzoxazol-5-yl]-2-piperidin-1-ylacetamide
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Structure
Formula
C22H21N3O4
Molecular Weight
391.427
Canonical SMILES
O=C(CN1CCCCC1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
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InChI
InChI=1S/C22H21N3O4/c26-20(14-25-8-2-1-3-9-25)23-15-12-16(18-6-4-10-27-18)21-17(13-15)24-22(29-21)19-7-5-11-28-19/h4-7,10-13H,1-3,8-9,14H2,(H,23,26)
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InChIKey
HGXZSQKJGZKRPF-UHFFFAOYSA-N
Physicochemical Property
logP
4.7722
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
84.65
Hydrogen Bond Donor Count
1
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: 145990255
ChEMBL ID
CHEMBL4287056
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 486 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 210 nM
   TI
   LI
   LO
   TS