General Information of the Compound
Compound ID
CP0483121
Compound Name
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
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Structure
Formula
C13H11F2N3O4
Molecular Weight
311.244
Canonical SMILES
Cc1cc(NC(=O)CNc2ccc3OC(F)(F)Oc3c2)on1
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InChI
InChI=1S/C13H11F2N3O4/c1-7-4-12(22-18-7)17-11(19)6-16-8-2-3-9-10(5-8)21-13(14,15)20-9/h2-5,16H,6H2,1H3,(H,17,19)
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InChIKey
MHXPARNUWACDCB-UHFFFAOYSA-N
Physicochemical Property
logP
2.35512
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
85.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 51112335
ChEMBL ID
CHEMBL4163380
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
CL000799 RBC Homo sapiens (Human)  1
1
EC50 = 34.67 nM
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