(5-(2-BROMOPHENYL)FURAN-2-YL)METHYL 2,6-DICHLOROBENZOYLCARBAMATE


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	TXTJTHKQBICSLZ-UHFFFAOYSA-N
Smiles	Clc1cccc(Cl)c1C(=O)NC(=O)OCc2oc(cc2)c3ccccc3Br
InChI	InChI=1S/C19H12BrCl2NO4/c20-13-5-2-1-4-12(13)16-9-8-11(27-16)10-26-19(25)23-18(24)17-14(21)6-3-7-15(17)22/h1-9H,10H2,(H,23,24,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H12BrCl2NO4
Molecular Weight	469.11
AlogP	6.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	68.53
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Fungicidal activity Thanatephorus cucumeris assessed as inhibition of mycelium growth at 50 mg/L at 24 degC measured after 2 days	Thanatephorus cucumeris	42.33 %
Fungicidal activity Fusarium oxysporum assessed as inhibition of mycelium growth at 50 mg/L at 24 degC measured after 2 days	Fusarium oxysporum	44.79 %
Fungicidal activity Corynespora cassiicola assessed as inhibition of mycelium growth at 50 mg/L at 24 degC measured after 2 days	Corynespora cassiicola	79.25 %
Fungicidal activity Botryotinia fuckeliana assessed as inhibition of mycelium growth at 50 mg/L at 24 degC measured after 2 days	Botryotinia fuckeliana	39.94 %
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality at 600 mg/L measured after 72 hr	Plutella xylostella	0.0 %
Larvicidal activity against fourth-instar Culex pipiens pallens (mosquito) assessed as mortality at 2000 mg/L measured after 8 days	Culex pipiens pallens	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228745
PubChem	45277486

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).