IMAZAQUIN


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	CABMTIJINOIHOD-UHFFFAOYSA-N
Smiles	CC(C)C1(C)N=C(NC1=O)c2nc3ccccc3cc2C(=O)O
InChI	InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H17N3O3
Molecular Weight	311.34
AlogP	2.65
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	91.65
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Resistance index, ratio of Ki for Arabidopsis thaliana acetohydroxyacid synthase W574L mutant to Ki for wild type Arabidopsis thaliana acetohydroxyacid synthase	Arabidopsis thaliana	161.0
Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay	Arabidopsis thaliana	470000.0 nM
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay	Arabidopsis thaliana	3000.0 nM
Herbicidal activity against Veronica persica at 140 g/ha after 2 weeks	Veronica persica	50.0 %
Herbicidal activity against Galium spurium var. echinospermon (Wally.) Hayek at 140 g/ha after 2 weeks	Galium spurium	70.0 %
Herbicidal activity against Xanthium strumarium (cocklebur) 140 g/ha after 2 weeks	Xanthium strumarium	95.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 140 g/ha after 2 weeks	Abutilon theophrasti	30.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 140 g/ha after 2 weeks	Echinochloa crus-galli	30.0 %
Herbicidal activity against Avena fatua at 140 g/ha after 2 weeks	Avena fatua	50.0 %
Herbicidal activity against Glycine max (soybean) at 140 g/ha after 2 weeks	Glycine max	10.0 %
Herbicidal activity against Triticum aestivum (wheat) at 140 g/ha after 2 weeks	Triticum aestivum	70.0 %
Inhibition of Zea mays (maize) acetolactate synthase	Zea mays	11800.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1447880
PubChem	54739
SureChEMBL	SCHEMBL18804

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).