N-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)-2-HYDROXYCYCLOOCTANE-1-SULFONAMIDE


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	POUONQOMARONLW-UHFFFAOYSA-N
Smiles	OC1CCCCCCC1S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F
InChI	InChI=1S/C15H19ClF3NO3S/c16-10-7-8-12(11(9-10)15(17,18)19)20-24(22,23)14-6-4-2-1-3-5-13(14)21/h7-9,13-14,20-21H,1-6H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H19ClF3NO3S
Molecular Weight	385.83
AlogP	4.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	74.78
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Botryotinia fuckeliana grown on compound pre-treated cucumber leaves assessed as control efficiency against gray mold disease on leaves at 31.25 ug/mL	Botryotinia fuckeliana	91.49 %
Fungicidal activity against Botryotinia fuckeliana grown on compound pre-treated cucumber leaves assessed as control efficiency against gray mold disease on leaves at 125 ug/mL	Botryotinia fuckeliana	93.55 %
Fungicidal activity against Botryotinia fuckeliana grown on compound pre-treated cucumber leaves assessed as control efficiency against gray mold disease on leaves at 500 ug/mL	Botryotinia fuckeliana	94.42 %
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition spore germination	Botryotinia fuckeliana	693.34 ug ml-1	Fungicidal activity against Botryotinia fuckeliana assessed as inhibition spore germination	Botryotinia fuckeliana	23.62 ug.mL-1
Potency index, ratio of EC80 for procymidone to EC80 for test compound against Botryotinia fuckeliana assessed as inhibition of mycelial growth	Botryotinia fuckeliana	1.18
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth	Botryotinia fuckeliana	2.5 ug ml-1	Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth	Botryotinia fuckeliana	1.09 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2229797
PubChem	49804064

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).