General Information of the Compound
Compound ID
CP0405410
Compound Name
N-[2,7-bis(furan-2-yl)-1,3-benzoxazol-5-yl]-4-piperidin-1-ylbutanamide
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Structure
Formula
C24H25N3O4
Molecular Weight
419.481
Canonical SMILES
O=C(CCCN1CCCCC1)Nc1cc(-c2ccco2)c2oc(nc2c1)-c1ccco1
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InChI
InChI=1S/C24H25N3O4/c28-22(9-4-12-27-10-2-1-3-11-27)25-17-15-18(20-7-5-13-29-20)23-19(16-17)26-24(31-23)21-8-6-14-30-21/h5-8,13-16H,1-4,9-12H2,(H,25,28)
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InChIKey
SQOJNFYJHJWBFN-UHFFFAOYSA-N
Physicochemical Property
logP
5.5524
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
84.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 145987104
ChEMBL ID
CHEMBL4290475
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 = 98 nM
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