General Information of the Compound
Compound ID
CP0510121
Compound Name
5-ethyl-2-(phenylsulfonylmethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
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Structure
Formula
C16H14N2O5S
Molecular Weight
346.364
Canonical SMILES
CCc1cc(=O)oc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c12
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InChI
InChI=1S/C16H14N2O5S/c1-2-10-8-13(19)23-16-14(10)15(20)17-12(18-16)9-24(21,22)11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H,17,18,20)
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InChIKey
KBDCZSGENUPLME-UHFFFAOYSA-N
Physicochemical Property
logP
1.4126
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
110.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 53318725
ChEMBL ID
CHEMBL1672766
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: PT01282, Hydroxycarboxylic acid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
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