N-TERT-BUTYLCINNAMAMIDE


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	DQEWVEDDMGKPDM-MDZDMXLPSA-N
Smiles	CC(C)(C)NC(=O)\C=C\c1ccccc1
InChI	InChI=1S/C13H17NO/c1-13(2,3)14-12(15)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,15)/b10-9+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H17NO
Molecular Weight	203.28
AlogP	2.44
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.1
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry	Homo sapiens	29850.0 nM
Antiproliferative activity against Homo sapiens (human) MCF-7 cells overexpressing EGFR assessed as inhibition of cell survival after 48 hr by MTT assay	Homo sapiens	11130.0 nM
Phytotoxicity against Brassica rapa subsp. chinensis assessed as growth inhibition of hypocotyl at 100 ppm treated to seeds after 3 days	Brassica rapa subsp. chinensis	34.0 %
Phytotoxicity against Brassica rapa subsp. chinensis assessed as growth inhibition of radicle at 100 ppm treated to seeds after 3 days	Brassica rapa subsp. chinensis	73.0 %
Fungitoxic activity against Pythium sp. assessed as mycelial growth inhibition at 10 ppm after 4 to 5 days by agar dilution method	Pythium	14.0 %
Fungitoxic activity against Pythium sp. assessed as mycelial growth inhibition at 100 ppm after 4 to 5 days by agar dilution method	Pythium	71.0 %
Fungitoxic activity against Athelia rolfsii assessed as mycelial growth inhibition at 100 ppm after 4 to 5 days by agar dilution method	Athelia rolfsii	92.0 %
Fungitoxic activity against Athelia rolfsii assessed as mycelial growth inhibition at 10 ppm after 4 to 5 days by agar dilution method	Athelia rolfsii	26.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2283259
PubChem	5371857
SureChEMBL	SCHEMBL6745322
ZINC	ZINC03161299

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).