[2-(6-METHOXY-NAPHTHALEN-2-YL)-PROPIONYLAMINO]-ACETIC ACID


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	WHXDZYJGZCXWCX-UHFFFAOYSA-N
Smiles	COc1ccc2cc(ccc2c1)C(C)C(=O)NCC(=O)O
InChI	InChI=1S/C16H17NO4/c1-10(16(20)17-9-15(18)19)11-3-4-13-8-14(21-2)6-5-12(13)7-11/h3-8,10H,9H2,1-2H3,(H,17,20)(H,18,19)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H17NO4
Molecular Weight	287.31
AlogP	1.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	75.63
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Antifungal activity against Candida albicans RCMB 05035 at 1 mg/ml after 72 hrs by agar well diffusion method	Candida albicans	20.6 mm
Antifungal activity against Aspergillus ochraceus RCMB 02593 at 1 mg/ml after 72 hrs by agar well diffusion method	Aspergillus ochraceus	20.9 mm
Antibacterial activity against Escherichia coli RCMB 000103 at 1 mg/ml after 24 hrs by agar well diffusion method	Escherichia coli	13.4 mm
Antibacterial activity against Pseudomonas aeruginosa RCMB 010043 at 1 mg/ml after 24 hrs by agar well diffusion method	Pseudomonas aeruginosa	None
Antibacterial activity against Bacillus subtilis RCMB 010063 at 1 mg/ml after 24 hrs by agar well diffusion method	Bacillus subtilis	16.4 mm
Antibacterial activity against Staphylococcus aureus RCMB 010027 at 1 mg/ml after 24 hrs by agar well diffusion method	Staphylococcus aureus	14.2 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL22441
PubChem	15630617

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).