General Information of the Compound
Compound ID
CP0302988
Compound Name
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzenesulfonate
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Structure
Formula
C18H16N2O5S2
Molecular Weight
404.469
Canonical SMILES
Cc1cc(C)nc(SCc2cc(=O)c(OS(=O)(=O)c3ccccc3)co2)n1
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InChI
InChI=1S/C18H16N2O5S2/c1-12-8-13(2)20-18(19-12)26-11-14-9-16(21)17(10-24-14)25-27(22,23)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
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InChIKey
BAQOXYVLSPRIFX-UHFFFAOYSA-N
Physicochemical Property
logP
3.10664
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
99.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
27

"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: 49787117
ChEMBL ID
CHEMBL2158335
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 79000 nM
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