4-(3-BROMOPHENYL)-3-CHLORO-1-(5-((2-(3-CHLOROBENZOYL)-4-METHYLPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)AZETIDIN-2-ONE

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Search structure


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	AAYUILPTCLRKIS-UHFFFAOYSA-N
Smiles	Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5cccc(Cl)c5
InChI	InChI=1S/C26H18BrCl2N3O4/c1-14-8-9-20(19(10-14)24(33)16-5-3-7-18(28)12-16)35-13-21-30-31-26(36-21)32-23(22(29)25(32)34)15-4-2-6-17(27)11-15/h2-12,22-23H,13H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H18BrCl2N3O4
Molecular Weight	587.25
AlogP	6.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	85.53
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity	Reference
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 20 g/L (Rvb = 567 +/- 0.5 no unit)	Eleusine coracana	639.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 40 g/L (Rvb = 567 +/- 0.5 no unit)	Eleusine coracana	630.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 10 g/L (Rvb = 567 +/- 0.5 no unit)	Eleusine coracana	590.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 1 g/L (Rvb = 567 +/- 0.5 no unit)	Eleusine coracana	581.0
Induction of seed germination in Eleusine coracana (finger mellet) at 20 g/L (Rvb = 81 +/- 0.40%)	Eleusine coracana	82.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 40 g/L (Rvb = 81 +/- 0.40%)	Eleusine coracana	80.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 10 g/L (Rvb = 81 +/- 0.40%)	Eleusine coracana	80.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 1 g/L (Rvb = 81 +/- 0.40%)	Eleusine coracana	80.0 %
Antifungal activity against Magnaporthe grisea infected finger millet seed assessed as fungal occurrence at 40 g/L after 1 week by stereoscopic analysis (Rvb = 12.5 +/- 0.35%)	Magnaporthe grisea	4.5 %
Antifungal activity against Magnaporthe grisea infected finger millet seed assessed as fungal occurrence at 20 g/L after 1 week by stereoscopic analysis (Rvb = 12.5 +/- 0.35%)	Magnaporthe grisea	4.5 %
Antifungal activity against Magnaporthe grisea infected finger millet seed assessed as fungal occurrence at 10 g/L after 1 week by stereoscopic analysis (Rvb = 12.5 +/- 0.35%)	Magnaporthe grisea	3.5 %
Antifungal activity against Magnaporthe grisea infected finger millet seed assessed as fungal occurrence at 1 g/L after 1 week by stereoscopic analysis (Rvb = 12.5 +/- 0.35%)	Magnaporthe grisea	5.0 %
Antifungal activity against Bipolaris setariae infected finger millet seed assessed as fungal occurrence at 40 g/L after 1 week by stereoscopic analysis (Rvb = 18 +/- 0.40%)	Bipolaris setariae	6.0 %
Antifungal activity against Bipolaris setariae infected finger millet seed assessed as fungal occurrence at 20 g/L after 1 week by stereoscopic analysis (Rvb = 18 +/- 0.40%)	Bipolaris setariae	2.5 %
Antifungal activity against Bipolaris setariae infected finger millet seed assessed as fungal occurrence at 10 g/L after 1 week by stereoscopic analysis (Rvb = 18 +/- 0.40%)	Bipolaris setariae	4.5 %
Antifungal activity against Bipolaris setariae infected finger millet seed assessed as fungal occurrence at 1 g/L after 1 week by stereoscopic analysis (Rvb = 18 +/- 0.40%)	Bipolaris setariae	3.5 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289728
PubChem	11157570

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).