{4-[3-(3-CHLORO-PHENYL)-2-(3-CHLORO-PHENYLIMINO)-4-OXOTHIAZOLIDIN-5-YLIDENEMETHYL]-PHENOXY}-ACETIC ACID


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	PSCJIWSVYZZYSV-JJUHIMRNSA-N
Smiles	OC(=O)COc1ccc(\C=C/2\S\C(=N/c3cccc(Cl)c3)\N(C2=O)c4cccc(Cl)c4)cc1
InChI	InChI=1S/C24H16Cl2N2O4S/c25-16-3-1-5-18(12-16)27-24-28(19-6-2-4-17(26)13-19)23(31)21(33-24)11-15-7-9-20(10-8-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-11+,27-24-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H16Cl2N2O4S
Molecular Weight	499.37
AlogP	6.36
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	104.5
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity
Antibacterial activity against methicillin-resistant Staphylococcus epidermidis 8354 clinical isolate assessed as growth inhibition after 12 hr by CLSI broth microdilution method	Staphylococcus epidermidis	3130.0 nM
Antibacterial activity against methicillin-resistant Staphylococcus epidermidis 8311 clinical isolate assessed as growth inhibition after 12 hr by CLSI broth microdilution method	Staphylococcus epidermidis	3130.0 nM
Antibacterial activity against methicillin-resistant Staphylococcus aureus 8166 clinical isolate assessed as growth inhibition after 12 hr by CLSI broth microdilution method	Staphylococcus aureus	12500.0 nM
Antibacterial activity against methicillin-resistant Staphylococcus aureus 8282 clinical isolate assessed as growth inhibition after 12 hr by CLSI broth microdilution method	Staphylococcus aureus	3130.0 nM
Antibacterial activity against Salmonella assessed as growth inhibition after 12 hr by CLSI broth microdilution method	Salmonella	200000.0 nM
Antibacterial activity against Escherichia coli ATCC 25922 assessed as growth inhibition after 12 hr by CLSI broth microdilution method	Escherichia coli	200000.0 nM
Antibacterial activity against Staphylococcus epidermidis RP62A assessed as growth inhibition after 12 hr by CLSI broth microdilution method	Staphylococcus epidermidis RP62A	3130.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2297511

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).