4-BENZYL-6-CHLORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE

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Search structure


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	GSCFGDUGOYIOFX-UHFFFAOYSA-N
Smiles	Clc1ccc2OCC(=O)N(Cc3ccccc3)c2c1
InChI	InChI=1S/C15H12ClNO2/c16-12-6-7-14-13(8-12)17(15(18)10-19-14)9-11-4-2-1-3-5-11/h1-8H,9-10H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H12ClNO2
Molecular Weight	273.71
AlogP	3.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
Microbiostatic activity against Aspergillus flavus ATCC 10124	Aspergillus flavus	None
Microbiostatic activity against Candida albicans ATCC 76615	Candida albicans	None
Microbiostatic activity against Pseudomonas aeruginosa ATCC 27853 after 48 hr	Pseudomonas aeruginosa	None
Microbiostatic activity against Proteus vulgaris ATCC 6896 after 48 hr	Proteus vulgaris	None
Microbiostatic activity against Escherichia coli ATCC 25922 after 48 hr	Escherichia coli	None
Microbiostatic activity against Staphylococcus aureus ATCC 25923 after 48 hr	Staphylococcus aureus	None
Microbiostatic activity against Bacillus subtilis subsp. spizizenii ATCC 6633 after 48 hr	Bacillus subtilis subsp. spizizenii ATCC 6633	None
Antimicrobial activity against Aspergillus flavus ATCC 10124 after 48 hr by two-foldserial dilution method	Aspergillus flavus	32.0 ug.mL-1
Antimicrobial activity against Candida albicans ATCC 76615 after 48 hr by two-fold serial dilution method	Candida albicans	64.0 ug.mL-1
Antimicrobial activity against Pseudomonas aeruginosa ATCC 27853 after 24 hr by two-fold serial dilution method	Pseudomonas aeruginosa	128.0 ug.mL-1
Antimicrobial activity against Proteus vulgaris ATCC 6896 after 24 hr by two-fold serial dilution method	Proteus vulgaris	32.0 ug.mL-1
Antimicrobial activity against Escherichia coli ATCC 25922 after 24 hr by two-fold serial dilution method	Escherichia coli	128.0 ug.mL-1
Antimicrobial activity against Bacillus subtilis subsp. spizizenii ATCC 6633 after 24 hr by two-fold serial dilution method	Bacillus subtilis subsp. spizizenii ATCC 6633	32.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus ATCC 25923 after 24 hr by two-fold serial dilution method	Staphylococcus aureus	64.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2235496
PubChem	6457559
ZINC	ZINC06701344

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).