4-(6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-7,7-DIMETHYL-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-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	KTLDVXKJWLMKIA-UHFFFAOYSA-N
Smiles	COc1ccc2NC(=O)C(=Cc2c1)C3NC(=S)NC4=C3C(=O)CC(C)(C)C4
InChI	InChI=1S/C20H21N3O3S/c1-20(2)8-14-16(15(24)9-20)17(23-19(27)22-14)12-7-10-6-11(26-3)4-5-13(10)21-18(12)25/h4-7,17H,8-9H2,1-3H3,(H,21,25)(H2,22,23,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H21N3O3S
Molecular Weight	383.46
AlogP	2.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	111.55
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Antimicrobial activity against Aspergillus fumigatus MTCC 3008 after 24 to 48 hr by broth microdilution method	Aspergillus fumigatus	1000.0 ug.mL-1
Antimicrobial activity against Candida albicans MTCC 227 after 24 to 48 hr by broth microdilution method	Candida albicans	500.0 ug.mL-1
Antimicrobial activity against Clostridium tetani MTCC 449 after 24 to 48 hr by broth microdilution method	Clostridium tetani	200.0 ug.mL-1
Antimicrobial activity against Bacillus subtilis MTCC 441 after 24 to 48 hr by broth microdilution method	Bacillus subtilis	200.0 ug.mL-1
Antimicrobial activity against Streptococcus pneumoniae MTCC 1936 after 24 to 48 hr by broth microdilution method	Streptococcus pneumoniae	200.0 ug.mL-1
Antimicrobial activity against Vibrio cholerae MTCC 3906 after 24 to 48 hr by broth microdilution method	Vibrio cholerae	200.0 ug.mL-1
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhi MTCC 98 after 24 to 48 hr by broth microdilution method	Salmonella enterica subsp. enterica serovar Typhi	250.0 ug.mL-1
Antimicrobial activity against Escherichia coli MTCC 443 after 24 to 48 hr by broth microdilution method	Escherichia coli	500.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2260812
PubChem	76330145

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).