[2-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLINON-8-YLOXY]ACETOHYDRAZIDE


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	XVFPPZNQIGXCJQ-UHFFFAOYSA-N
Smiles	CC1=Nc2c(OCC(=O)NN)cccc2C(=O)N1c3ccccc3C
InChI	InChI=1S/C18H18N4O3/c1-11-6-3-4-8-14(11)22-12(2)20-17-13(18(22)24)7-5-9-15(17)25-10-16(23)21-19/h3-9H,10,19H2,1-2H3,(H,21,23)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H18N4O3
Molecular Weight	338.36
AlogP	1.44
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	97.02
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Therapeutic index, ratio of LD50 for ip dosed Mus musculus (mouse) to ED50 for protection against pentylenetetrazol-induced seizures in ip dosed mouse	Mus musculus	10.2
Protective index, ratio of TD50 for ip dosed Mus musculus (mouse) to ED50 for protection against pentylenetetrazol-induced seizures in ip dosed mouse	Mus musculus	2.7
Toxicity in ip dosed Mus musculus (mouse) assessed as mortality	Mus musculus	2960.0 umol.kg-1
Acute neurotoxicity in ip dosed Mus musculus (mouse) assessed as motor impairment administered 30 min prior to testing measured for 30 secs by chimney test	Mus musculus	0.79 mmol/Kg
Anticonvulsant activity in ip dosed Mus musculus (mouse) assessed as protection against pentylenetetrazol-induced seizures administered 30 min prior to seizure induction measured for 60 min	Mus musculus	290.0 umol.kg-1
Anticonvulsant activity in Mus musculus (mouse) assessed as protection against picrotoxin-induced seizures at 0.5 mmol/kg, ip administered 30 min prior to seizure induction measured for 60 min relative to control	Mus musculus	None
Anticonvulsant activity in Mus musculus (mouse) assessed as protection against strychnine-induced seizures at 0.5 mmol/kg, ip administered 30 min prior to seizure induction measured for 60 min relative to control	Mus musculus	None
Anticonvulsant activity in Mus musculus (mouse) assessed as protection against maximal electroshock-induced seizures at 0.5 mmol/kg, ip administered 30 min prior to seizure induction measured for 60 min relative to control	Mus musculus	50.0 %
Anticonvulsant activity in Mus musculus (mouse) assessed as protection against pentylenetetrazol-induced seizures at 0.5 mmol/kg, ip administered 30 min prior to seizure induction measured for 60 min relative to control	Mus musculus	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1934653
PubChem	53344638

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).