3-METHYL-2-(HEPT-2-ENYL)QUINOLIN-4(1H)-ONE


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	IUTFNOOGPQDULV-VOTSOKGWSA-N
Smiles	CCCC\C=C\CC1=C(C)C(=O)c2ccccc2N1
InChI	InChI=1S/C17H21NO/c1-3-4-5-6-7-11-15-13(2)17(19)14-10-8-9-12-16(14)18-15/h6-10,12H,3-5,11H2,1-2H3,(H,18,19)/b7-6+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H21NO
Molecular Weight	255.35
AlogP	4.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	29.1
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Antibacterial activity against Xanthomonas campestris pv. oryzae	Xanthomonas campestris pv. oryzae	50.0 ug.mL-1
Antibacterial activity against Pectobacterium carotovorum	Pectobacterium carotovorum	50.0 ug.mL-1
Antibacterial activity against Ralstonia solanacearum	Ralstonia solanacearum	50.0 ug.mL-1
Antibacterial activity against Agrobacterium tumefaciens	Agrobacterium tumefaciens	50.0 ug.mL-1
Antibacterial activity against Clavibacter michiganensis	Clavibacter michiganensis	10.0 ug.mL-1
Growth inhibition of Bipolaris oryzae at 10 ug/ml	Bipolaris oryzae	63.9 %
Growth inhibition of Gaeumannomyces graminis at 10 ug/ml	Gaeumannomyces graminis	17.1 %
Growth inhibition of Magnaporthe oryzae at 10 ug/ml	Magnaporthe oryzae	70.8 %
Growth inhibition of Rhizoctonia solani at 10 ug/ml	Rhizoctonia solani	50.9 %
Growth inhibition of Verticillium dahliae at 10 ug/ml	Verticillium dahliae	82.8 %
Growth inhibition of Pythium ultimum at 10 ug/ml	Pythium ultimum	37.7 %
Growth inhibition of Fusarium oxysporum at 10 ug/ml	Fusarium oxysporum	34.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270129
PubChem	5459166
SureChEMBL	SCHEMBL3103658

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).