General Information of the Compound
Compound ID
CP0561742
Compound Name
N-[2,7-bis(furan-2-yl)-1,3-benzoxazol-5-yl]-3-morpholin-4-ylpropanamide
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Structure
Formula
C22H21N3O5
Molecular Weight
407.426
Canonical SMILES
O=C(CCN1CCOCC1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
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InChI
InChI=1S/C22H21N3O5/c26-20(5-6-25-7-11-27-12-8-25)23-15-13-16(18-3-1-9-28-18)21-17(14-15)24-22(30-21)19-4-2-10-29-19/h1-4,9-10,13-14H,5-8,11-12H2,(H,23,26)
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InChIKey
DAUWIIFVZOQDLA-UHFFFAOYSA-N
Physicochemical Property
logP
4.0086
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
93.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 145991313
ChEMBL ID
CHEMBL4285978
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 90 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 77000 nM
   TI
   LI
   LO
   TS