4-AMINO-N-((3-(3-NITROPHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL)BENZENESULFONAMIDE


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	OKGRITYYOAMEEL-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)S(=O)(=O)NCC2=Nc3ccccc3C(=O)N2c4cccc(c4)[N+](=O)[O-]
InChI	InChI=1S/C21H17N5O5S/c22-14-8-10-17(11-9-14)32(30,31)23-13-20-24-19-7-2-1-6-18(19)21(27)25(20)15-4-3-5-16(12-15)26(28)29/h1-12,23H,13,22H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H17N5O5S
Molecular Weight	451.46
AlogP	2.19
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	159.05
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Antifungal activity against Candida albicans MTCC 227 assessed as growth inhibition after 48 hr by broth microdilution method	Candida albicans	60.0 ug.mL-1
Antifungal activity against Aspergillus niger MTCC 282 assessed as growth inhibition after 48 hr by broth microdilution method	Aspergillus niger	50.0 ug.mL-1
Antibacterial activity against Klebsiella pneumoniae MTCC 139 assessed as growth inhibition after 24 hr by broth microdilution method	Klebsiella pneumoniae	90.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa MTCC 1688 assessed as growth inhibition after 24 hr by broth microdilution method	Pseudomonas aeruginosa	65.0 ug.mL-1
Antibacterial activity against Escherichia coli MTCC 443 assessed as growth inhibition after 24 hr by broth microdilution method	Escherichia coli	60.0 ug.mL-1
Antibacterial activity against Bacillus cereus MTCC 1305 assessed as growth inhibition after 24 hr by broth microdilution method	Bacillus cereus	85.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus MTCC 2940 assessed as growth inhibition after 24 hr by broth microdilution method	Staphylococcus aureus	70.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2298490
PubChem	76327776

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).