4-(BENZYLIDENEAMINO)-3-HYDROXYNAPHTHALENE-1-SULFONIC ACID

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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	PVCJDEICKLYYOU-WOJGMQOQSA-N
Smiles	Oc1cc(c2ccccc2c1\N=C\c3ccccc3)S(=O)(=O)O
InChI	InChI=1S/C17H13NO4S/c19-15-10-16(23(20,21)22)13-8-4-5-9-14(13)17(15)18-11-12-6-2-1-3-7-12/h1-11,19H,(H,20,21,22)/b18-11+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H13NO4S
Molecular Weight	327.35
AlogP	3.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	95.33
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Ratio of MFC to MIC for Aspergillus niger MTCC 8189	Aspergillus niger	3.0
Ratio of MFC to MIC for Candida albicans MTCC 227	Candida albicans	3.0
Ratio of MBC to MIC for Escherichia coli MTCC 1652	Escherichia coli	3.0
Ratio of MBC to MIC for Bacillus subtilis MTCC 2063	Bacillus subtilis	3.0
Fungicidal activity against Aspergillus niger MTCC 8189	Aspergillus niger	0.13 uM/ml
Ratio of MBC to MIC for Staphylococcus aureus MTCC 2901	Staphylococcus aureus	3.0
Fungicidal activity against Candida albicans MTCC 227	Candida albicans	0.13 uM/ml
Bactericidal activity against Escherichia coli MTCC 1652	Escherichia coli	0.13 uM/ml
Bactericidal activity against Bacillus subtilis MTCC 2063	Bacillus subtilis	0.13 uM/ml
Antifungal activity against Aspergillus niger MTCC 8189 after 7 days by tube dilution method	Aspergillus niger	1.42
Bactericidal activity against Staphylococcus aureus MTCC 2901	Staphylococcus aureus	0.13 uM/ml
Antifungal activity against Candida albicans MTCC 227 after 48 hr by tube dilution method	Candida albicans	1.42
Antibacterial activity against Escherichia coli MTCC 1652 after 24 hr by tube dilution method	Escherichia coli	1.42
Antibacterial activity against Bacillus subtilis MTCC 2063 after 24 hr by tube dilution method	Bacillus subtilis	1.42
Antibacterial activity against Staphylococcus aureus MTCC 2901 after 24 hr by tube dilution method	Staphylococcus aureus	1.12

Cross References

Resources	Reference
ChEMBL	CHEMBL2260349

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).