1-(5-((2-BENZOYL-5-BROMOPHENOXY)METHYL)-1,3,4-OXADIAZOL-2-YL)-4-(3-BROMOPHENYL)-3-CHLOROAZETIDIN-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	VOCPBUJTMPFOAF-UHFFFAOYSA-N
Smiles	ClC1C(N(C1=O)c2oc(COc3cc(Br)ccc3C(=O)c4ccccc4)nn2)c5cccc(Br)c5
InChI	InChI=1S/C25H16Br2ClN3O4/c26-16-8-4-7-15(11-16)22-21(28)24(33)31(22)25-30-29-20(35-25)13-34-19-12-17(27)9-10-18(19)23(32)14-5-2-1-3-6-14/h1-12,21-22H,13H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H16Br2ClN3O4
Molecular Weight	617.67
AlogP	5.83
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	35.0

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	655.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 40 g/L (Rvb = 567 +/- 0.5 no unit)	Eleusine coracana	663.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 10 g/L (Rvb = 567 +/- 0.5 no unit)	Eleusine coracana	615.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 1 g/L (Rvb = 567 +/- 0.5 no unit)	Eleusine coracana	572.0
Induction of seed germination in Eleusine coracana (finger mellet) at 20 g/L (Rvb = 81 +/- 0.40%)	Eleusine coracana	86.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 40 g/L (Rvb = 81 +/- 0.40%)	Eleusine coracana	83.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 10 g/L (Rvb = 81 +/- 0.40%)	Eleusine coracana	86.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 1 g/L (Rvb = 81 +/- 0.40%)	Eleusine coracana	81.0 %
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	2.5 %
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	3.5 %
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	4.0 %
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	2.5 %
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	3.5 %
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	13.5 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289729
PubChem	76313094

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).