1-ETHYL-7-METHYL-4-OXO-1,4-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID(3-ETHOXY-4-HYDROXY-BENZYLIDENE)-HYDRAZIDE

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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	GVLDWVWYFFTESI-SSDVNMTOSA-N
Smiles	CCOc1cc(\C=N\NC(=O)C2=CN(CC)c3nc(C)ccc3C2=O)ccc1O
InChI	InChI=1S/C21H22N4O4/c1-4-25-12-16(19(27)15-8-6-13(3)23-20(15)25)21(28)24-22-11-14-7-9-17(26)18(10-14)29-5-2/h6-12,26H,4-5H2,1-3H3,(H,24,28)/b22-11+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H22N4O4
Molecular Weight	394.42
AlogP	2.49
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	104.12
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against adult Callosobruchus maculatus assessed as mortality at 0.1% at 27 +/-1 degC after 24 hr by contact based film residue method	Callosobruchus maculatus	22.0 %
Insecticidal activity against third-instar larval stage of Spodoptera litura assessed as mortality at 0.1% applied topically on the ventral side of the larvae measured after 24 hr by contact method	Spodoptera litura	10.0 %
Insecticidal activity against third-instar larval stage of prestarved Spodoptera litura in castor leaf assessed as mortality at 0.1% treated for 2 secs before larval infestation measured after 24 hr by feeding method	Spodoptera litura	90.0 %
Fungicidal activity against Fusarium oxysporum by poisoned food technique	Fusarium oxysporum	184.8 ug ml-1
Fungicidal activity against Alternaria porri by poisoned food technique	Alternaria porri	92.1 ug ml-1
Fungicidal activity against Rhizoctonia solani by poisoned food technique	Rhizoctonia solani	356.2 ug ml-1
Fungicidal activity against Rhizoctonia bataticola by poisoned food technique	Rhizoctonia bataticola	399.9 ug ml-1
Fungicidal activity against Athelia rolfsii by poisoned food technique	Athelia rolfsii	384.3 ug ml-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2228719

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).