N-BENZOYL-3-TERT-BUTYL-N-(2-(4-(2-ETHOXYETHYL)-2-METHYLPHENOXY)ETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE


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	NLEIRNDQTIITJN-UHFFFAOYSA-N
Smiles	CCOCCc1ccc(OCCN(C(=O)c2ccccc2)C(=O)c3cc(nn3C)C(C)(C)C)c(C)c1
InChI	InChI=1S/C29H37N3O4/c1-7-35-17-15-22-13-14-25(21(2)19-22)36-18-16-32(27(33)23-11-9-8-10-12-23)28(34)24-20-26(29(3,4)5)30-31(24)6/h8-14,19-20H,7,15-18H2,1-6H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H37N3O4
Molecular Weight	491.62
AlogP	6.06
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	73.66
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) reared on kidney bean leaves followed by compound exposure through leaf dipping assessed as mite mortality at 3 ppm measured after 3 days	Tetranychus urticae	0.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) reared on kidney bean leaves followed by compound exposure through leaf dipping assessed as mite mortality at 10 ppm measured after 3 days	Tetranychus urticae	0.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) reared on kidney bean leaves followed by compound exposure through leaf dipping assessed as mite mortality at 30 ppm measured after 3 days	Tetranychus urticae	100.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) reared on kidney bean leaves followed by compound exposure through leaf dipping assessed as mite mortality at 300 ppm measured after 3 days	Tetranychus urticae	100.0 %
Toxicity against Oryzias latipes (Japanese medaka) assessed as fish mortality at 0.5 ppm measured after 3 days	Oryzias latipes	0.0 %
Toxicity against Oryzias latipes (Japanese medaka) assessed as fish mortality at 0.05 ppm measured after 3 days	Oryzias latipes	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269958
PubChem	76334084

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).