4-(5-CHLOROBENZO[D]OXAZOL-2-YL)-2-METHOXYPHENOL

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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	ORDFZWGAKILCGQ-UHFFFAOYSA-N
Smiles	COc1cc(ccc1O)c2oc3ccc(Cl)cc3n2
InChI	InChI=1S/C14H10ClNO3/c1-18-13-6-8(2-4-11(13)17)14-16-10-7-9(15)3-5-12(10)19-14/h2-7,17H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H10ClNO3
Molecular Weight	275.69
AlogP	3.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.49
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
Antibacterial activity against Pseudomonas putida at 100 ug/ml after 24 hr by agar well diffusion method	Pseudomonas putida	37.33 %
Antibacterial activity against Pseudomonas putida at 50 ug/ml after 24 hr by agar well diffusion method	Pseudomonas putida	26.33 %
Antibacterial activity against Pseudomonas putida at 10 ug/ml after 24 hr by agar well diffusion method	Pseudomonas putida	12.66 %
Antibacterial activity against Escherichia coli MTCC 51 at 100 ug/ml after 24 hr by agar well diffusion method	Escherichia coli	31.33 %
Antibacterial activity against Escherichia coli MTCC 51 at 50 ug/ml after 24 hr by agar well diffusion method	Escherichia coli	21.43 %
Antibacterial activity against Escherichia coli MTCC 51 at 10 ug/ml after 24 hr by agar well diffusion method	Escherichia coli	9.33 %
Antibacterial activity against Geobacillus stearothermophilus MTCC 8508 at 100 ug/ml after 24 hr by agar well diffusion method	Geobacillus stearothermophilus	31.74 %
Antibacterial activity against Geobacillus stearothermophilus MTCC 8508 at 50 ug/ml after 24 hr by agar well diffusion method	Geobacillus stearothermophilus	21.33 %
Antibacterial activity against Geobacillus stearothermophilus MTCC 8508 at 10 ug/ml after 24 hr by agar well diffusion method	Geobacillus stearothermophilus	10.66 %
Antibacterial activity against Bacillus subtilis MTCC 121 at 100 ug/ml after 24 hr by agar well diffusion method	Bacillus subtilis	31.33 %
Antibacterial activity against Bacillus subtilis MTCC 121 at 50 ug/ml after 24 hr by agar well diffusion method	Bacillus subtilis	20.43 %
Antibacterial activity against Bacillus subtilis MTCC 121 at 10 ug/ml after 24 hr by agar well diffusion method	Bacillus subtilis	9.33 %
Antifungal activity against Aspergillus niger at 100 ug/ml after 96 hr	Aspergillus niger	21.86 %
Antifungal activity against Aspergillus niger at 10 ug/ml after 96 hr	Aspergillus niger	8.93 %
Antifungal activity against Aspergillus niger at 50 ug/ml after 96 hr	Aspergillus niger	5.88 %
Antifungal activity against Aspergillus flavus at 100 ug/ml after 96 hr	Aspergillus flavus	86.23 %
Antifungal activity against Aspergillus flavus at 50 ug/ml after 96 hr	Aspergillus flavus	51.42 %
Antifungal activity against Aspergillus flavus at 10 ug/ml after 96 hr	Aspergillus flavus	29.04 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2259988

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).