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


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	HAODEZDAXWMSMH-UHFFFAOYSA-N
Smiles	Clc1ccc2SCC(=O)N(Cc3ccccc3)c2c1
InChI	InChI=1S/C15H12ClNOS/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	C15H12ClNOS
Molecular Weight	289.78
AlogP	3.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	45.61
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Microbiostatic activity against Saccharomyces cerevisiae ATCC 74212 after 48 hr by two fold microdilution technique	Saccharomyces cerevisiae	64.0 ug.mL-1
Microbiostatic activity against Candida albicans ATCC 76615 after 48 hr by two-fold microdilution technique	Candida albicans	64.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 after 24 hr by two-fold microdilution technique	Pseudomonas aeruginosa	32.0 ug.mL-1
Antibacterial activity against Proteus vulgaris ATCC 6896 after 24 hr by two-fold microdilution technique	Proteus vulgaris	32.0 ug.mL-1
Antibacterial activity against Escherichia coli ATCC 25922 after 24 hr by two-fold microdilution technique	Escherichia coli	32.0 ug.mL-1
Antibacterial activity against Micrococcus luteus NCTC 2665 after 24 hr by two-fold microdilution technique	Micrococcus luteus NCTC 2665	16.0 ug.mL-1
Antibacterial activity against Bacillus subtilis ATCC 6633 after 24 hr by two fold microdilution technique	Bacillus subtilis	32.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 25923 after 24 hr by two fold microdilution technique	Staphylococcus aureus	16.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2234296
PubChem	76322399

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).