Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WYKMKGAQPIBZPA-UHFFFAOYSA-N
Smiles CCCCOc1ccc(cc1)C(=O)C2=C(O)N(N(C2=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
InChI
InChI=1S/C26H22Cl2N2O4/c1-2-3-16-34-22-14-4-17(5-15-22)24(31)23-25(32)29(20-10-6-18(27)7-11-20)30(26(23)33)21-12-8-19(28)9-13-21/h4-15,32H,2-3,16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22Cl2N2O4
Molecular Weight 497.37
AlogP 7.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 70.08
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0
Assay Description Organism Bioactivity Reference
Inhibition of Escherichia coli murB-mediated eduction of enolpyruvyl uridine diphosphate N-acetylglucosamine to uridine diphosphate N-acetyl muramic acid Escherichia coli 4497.8 nM

Cross References

Resources Reference
ChEMBL CHEMBL2236495