1-METHYL-2-[6'-(3',4'-METHYLENEDIOXYPHENYL]HEXYL]-4-QUINOLONE

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Search structure


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	NTOLOAOKRJSWIN-UHFFFAOYSA-N
Smiles	CN1C(=CC(=O)c2ccccc12)CCCCCCc3ccc4OCOc4c3
InChI	InChI=1S/C23H25NO3/c1-24-18(15-21(25)19-10-6-7-11-20(19)24)9-5-3-2-4-8-17-12-13-22-23(14-17)27-16-26-22/h6-7,10-15H,2-5,8-9,16H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H25NO3
Molecular Weight	363.45
AlogP	5.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	38.77
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Diaporthe ampelina assessed as growth inhibition at 30 uM after 120 hr by microplate photometric analysis	Diaporthe ampelina	None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 uM after 120 hr by microplate photometric analysis	Phomopsis obscurans	100.0 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 30 to 300 uM after 48 hr by microplate photometric analysis	Botryotinia fuckeliana	None
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 100 uM after 48 hr by microplate photometric analysis	Colletotrichum gloeosporioides	67.7 %
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 30 to 300 uM after 48 hr by microplate photometric analysis	Colletotrichum fragariae	None
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis	Colletotrichum acutatum	57.0 %
Growth inhibition of Phomopsis obscurans at 30 uM after 48 hr by microtiter assay	Phomopsis obscurans	100.0 %
Growth inhibition of Plasmopara viticola at 30 uM after 48 hr by microtiter assay	Plasmopara viticola	100.0 %
Growth inhibition of Colletotrichum gloeosporioides at 100 uM after 48 hr by microtiter assay	Colletotrichum gloeosporioides	67.7 %
Growth inhibition of Colletotrichum fragariae at 300 uM after 48 hr by microtiter assay	Colletotrichum fragariae	57.0 %
Growth inhibition of Colletotrichum acutatum at 300 uM after 48 hr by microtiter assay	Colletotrichum acutatum	57.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270127
PubChem	11824628

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).