General Information of the Compound
Compound ID
CP0483122
Compound Name
N-(3-methyl-1,2-oxazol-5-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
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Structure
Formula
C14H18N4O3S
Molecular Weight
322.39
Canonical SMILES
CCCc1cc(O)nc(SC(C)C(=O)Nc2cc(C)no2)n1
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InChI
InChI=1S/C14H18N4O3S/c1-4-5-10-7-11(19)16-14(15-10)22-9(3)13(20)17-12-6-8(2)18-21-12/h6-7,9H,4-5H2,1-3H3,(H,17,20)(H,15,16,19)
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InChIKey
XLBVMDWJHXVPCQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.55042
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
101.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 136015813
ChEMBL ID
CHEMBL4165135
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 = 23.44 nM
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