4-(4-METHOXYPHENYL)-4,5-DIHYDROBENZO[F][1,4]OXAZEPIN-3(2H)-THIONE


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	KEQXILRNLLPZQK-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)N2Cc3ccccc3OCC2=S
InChI	InChI=1S/C16H15NO2S/c1-18-14-8-6-13(7-9-14)17-10-12-4-2-3-5-15(12)19-11-16(17)20/h2-9H,10-11H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H15NO2S
Molecular Weight	285.36
AlogP	3.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	53.79
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Antifungal activity Candida albicans ATCC 90028 after 48 hr by broth microdilution method	Candida albicans	800.0 ug.mL-1
Antibacterial activity Escherichia coli ATCC 25922 after 16 to 20 hr by broth microdilution method	Escherichia coli	200.0 ug.mL-1
Antibacterial activity Pseudomonas aeruginosa ATCC 27853 after 16 to 20 hr by broth microdilution method	Pseudomonas aeruginosa	100.0 ug.mL-1
Antibacterial activity Enterococcus faecalis ATCC 29212 after 16 to 20 hr by broth microdilution method	Enterococcus faecalis ATCC 29212	50.0 ug.mL-1
Antibacterial activity Staphylococcus aureus ATCC 25983 after 16 to 20 hr by broth microdilution method	Staphylococcus aureus	400.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2237063
PubChem	76311748

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).