3-(4-METHOXYPHENYL)-1-METHYLPROPYLAMINE


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	JMHAKVPFYWWNOW-SECBINFHSA-N
Smiles	COc1ccc(CC[C@@H](C)N)cc1
InChI	InChI=1S/C11H17NO/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4,12H2,1-2H3/t9-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H17NO
Molecular Weight	179.26
AlogP	2.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	35.25
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as growth inhibition at 5000 ppm after 48 hr	Spilarctia obliqua	128.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as growth inhibition at 4000 ppm after 48 hr	Spilarctia obliqua	100.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as growth inhibition at 3000 ppm after 48 hr	Spilarctia obliqua	72.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as growth inhibition at 2000 ppm after 48 hr	Spilarctia obliqua	59.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as growth inhibition at 1000 ppm after 48 hr	Spilarctia obliqua	48.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as feeding deterrence index at 5000 ppm after 24 hr	Spilarctia obliqua	100.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as feeding deterrence index at 4000 ppm after 24 hr	Spilarctia obliqua	82.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as feeding deterrence index at 2000 ppm after 24 hr	Spilarctia obliqua	40.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as feeding deterrence index at 3000 ppm after 24 hr	Spilarctia obliqua	64.0 %
Antifeedant activity against fourth-instar larval stage of Spilarctia obliqua reared on artificial diet containing compound assessed as feeding deterrence index at 1000 ppm after 24 hr	Spilarctia obliqua	32.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL298348
PubChem	7020342
SureChEMBL	SCHEMBL3822524

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).