5-(3-BENZYLOXYPHENYL)-1-ISOPROPYLIMIDAZOLE


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	CJGBIZNIRTTYKK-UHFFFAOYSA-N
Smiles	CC(C)n1cncc1c2cccc(OCc3ccccc3)c2
InChI	InChI=1S/C19H20N2O/c1-15(2)21-14-20-12-19(21)17-9-6-10-18(11-17)22-13-16-7-4-3-5-8-16/h3-12,14-15H,13H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H20N2O
Molecular Weight	292.37
AlogP	4.03
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	27.05
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Toxicity in third-instar larvae of Bombyx mori at 160 ug applied topically	Bombyx mori	None
Juvenile hormone like activity in third-instar larvae of Bombyx mori assessed as spun cocoons at fifth-instar at 5 to 160 ug applied topically	Bombyx mori	None
Juvenile hormone like activity in third-instar larvae of Bombyx mori assessed as spun cocoons at fourth-instar at 5 to 160 ug applied topically	Bombyx mori	None
Juvenile hormone like activity in fourth-instar larvae of Bombyx mori assessed as induction of precocious metamorphosis at 40 ug/larvae applied topically in presence of 1 ug of methoprene	Bombyx mori	0.0 %
Juvenile hormone like activity in fourth-instar larvae of Bombyx mori assessed as induction of precocious metamorphosis at 40 ug/larvae applied topically in presence of 0.5 ug of methoprene	Bombyx mori	30.0 %
Juvenile hormone like activity in fourth-instar larvae of Bombyx mori assessed as induction of precocious metamorphosis at 40 ug/larvae applied topically in presence of 0.1 ug of methoprene	Bombyx mori	70.0 %
Juvenile hormone like activity in fourth-instar larvae of Bombyx mori assessed as induction of precocious metamorphosis at 40 ug/larvae applied topically	Bombyx mori	100.0 %
Juvenile hormone like activity in fourth-instar larvae of Bombyx mori C146 x N137 assessed as induction of precocious metamorphosis applied topically	Bombyx mori	13.2 ug
Juvenile hormone like activity in fourth-instar larvae of Bombyx mori C137 x N137 assessed as induction of precocious metamorphosis applied topically	Bombyx mori	0.9 ug

Cross References

Resources	Reference
ChEMBL	CHEMBL2288073
PubChem	15749921

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).