General Information of the Compound
Compound ID
CP0205725
Compound Name
N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide
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Structure
Formula
C16H11NO5
Molecular Weight
297.266
Canonical SMILES
Oc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O
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InChI
InChI=1S/C16H11NO5/c18-12-6-5-9(7-13(12)19)17-16(21)11-8-22-14-4-2-1-3-10(14)15(11)20/h1-8,18-19H,(H,17,21)
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InChIKey
JABMQYLMUUGRPZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.4565
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
99.77
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 24894016
SID: 53776627
ChEMBL ID
CHEMBL1814066
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: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1350 nM
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