(E/Z)-3-(3-METHYL-1-PHENYL-1-BUTENYL)PYRIDINE


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	CVLVXUVBFOUCLA-LFIBNONCSA-N
Smiles	CC(C)\C=C(/c1ccccc1)\c2cccnc2
InChI	InChI=1S/C16H17N/c1-13(2)11-16(14-7-4-3-5-8-14)15-9-6-10-17-12-15/h3-13H,1-2H3/b16-11+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H17N
Molecular Weight	223.31
AlogP	3.82
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	12.89
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Precocious metamorphosis-inducing activity in Bombyx mori Shunrei x Shougetsu fourth-instar larvae assessed as change in depression of ecdysteroid titer in hemolymph at 100 ug applied topically measured during fourth-instar period	Bombyx mori	None
Precocious metamorphosis-inducing activity in Bombyx mori Shunrei x Shougetsu fourth-instar larvae assessed as change in body weight at 100 ug applied topically measured every 12 hr during fourth-instar period in presence of 20 ppm 20-hydroxyecdysone	Bombyx mori	0.0 %
Precocious metamorphosis-inducing activity in Bombyx mori Shunrei x Shougetsu fourth-instar larvae assessed as change in body weight at 100 ug applied topically measured every 12 hr during fourth-instar period in presence of 10 ug methoprene	Bombyx mori	0.0 %
Precocious metamorphosis-inducing activity in Bombyx mori Shunrei x Shougetsu fourth-instar larvae assessed as change in body weight at 100 ug applied topically measured every 12 hr during fourth-instar period	Bombyx mori	90.0 %
Precocious metamorphosis-inducing activity in Bombyx mori Shunrei x Shougetsu fourth-instar larvae assessed as change in body weight compound applied topically measured every 12 hr during fourth-instar period	Bombyx mori	19.0 ug	Precocious metamorphosis-inducing activity in Bombyx mori Shunrei x Shougetsu fourth-instar larvae assessed as change in body weight compound applied topically measured every 12 hr during fourth-instar period	Bombyx mori	27.0 ug

Cross References

Resources	Reference
ChEMBL	CHEMBL2289650
PubChem	76323960

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).