N-(4,5-DICHLOROPHTHALOYL)-L-THREONINE


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	ZQDDCKASLSUZTA-MOFOKWOHSA-N
Smiles	C[C@@H](O)[C@H](N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)O
InChI	InChI=1S/C12H9Cl2NO5/c1-4(16)9(12(19)20)15-10(17)5-2-7(13)8(14)3-6(5)11(15)18/h2-4,9,16H,1H3,(H,19,20)/t4-,9+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H9Cl2NO5
Molecular Weight	318.11
AlogP	1.65
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	94.91
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Vigna mungo (black gram) seedling assessed as hypocotyl growth inhibition at 1 x 10' -6 to 1 x 10' -3 M	Vigna mungo	None
Phytotoxicity against Vigna mungo (black gram) seedling assessed as root growth inhibition at 1 x 10' -6 to 1 x 10' -3 M	Vigna mungo	None
Growth promoting activity in Vigna mungo (black gram) seedling hypocotyl at 1 x 10' -6 to 1 x 10' -3 M	Vigna mungo	None
Growth promoting activity in Vigna mungo (black gram) seedling root at 1 x 10' -6 to 1 x 10' -3 M	Vigna mungo	None
Phytotoxicity against Brassica rapa subsp. pekinensis (Chinese cabbage) cv. Kinshu seedling assessed as root growth inhibition at 1 x 10' -6 to 1 x 10' -3 M	Brassica rapa subsp. pekinensis	None
Growth promoting activity in Brassica rapa subsp. pekinensis (Chinese cabbage) cv. Kinshu seedling root at 1 x 10' -6 to 1 x 10' -3 M	Brassica rapa subsp. pekinensis	None
Growth promoting activity in Lactuca sativa cv. Gokuwase-CISCO (lettuce) seedling root at 1 x 10' -6 to 1 x 10' -3 M	Lactuca sativa	None
Phytotoxicity against Oryza sativa cv. Koshihikari (rice) seedling assessed as root necrosis at 1 x 10' -3 M	Oryza sativa	None
Growth promoting activity in Lactuca sativa cv. Gokuwase-CISCO (lettuce) seedling hypocotyl at 1 x 10' -6 to 1 x 10' -3 M	Lactuca sativa	None
Phytotoxicity against Lactuca sativa cv. Gokuwase-CISCO (lettuce) seedling assessed as root necrosis at 1 x 10' -3 M	Lactuca sativa	None
Phytotoxicity against Lactuca sativa cv. Gokuwase-CISCO (lettuce) seedling assessed as hypocotyl necrosis at 1 x 10' -3 M	Lactuca sativa	None
Growth promoting activity in Oryza sativa cv. Koshihikari (rice) seedling root at 1 x 10' -5 M relative to control	Oryza sativa	None
Growth promoting activity in Oryza sativa cv. Koshihikari (rice) seedling root at 1 x 10' -4 M relative to control	Oryza sativa	1.6

Cross References

Resources	Reference
ChEMBL	CHEMBL2289108
PubChem	76331153

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).