N-BENZYL-2-BENZYLAMINO-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE


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	IKCHDUCWNVEFDT-UHFFFAOYSA-N
Smiles	CC1(C)CC(=O)C(=C(C1)NCc2ccccc2)S(=O)(=O)NCc3ccccc3
InChI	InChI=1S/C22H26N2O3S/c1-22(2)13-19(23-15-17-9-5-3-6-10-17)21(20(25)14-22)28(26,27)24-16-18-11-7-4-8-12-18/h3-12,23-24H,13-16H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H26N2O3S
Molecular Weight	398.52
AlogP	2.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	83.65
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Botryotinia fuckeliana in 2 hr compound pretreated cucumber seedling assessed as inhibition of spot diameter squared as control efficiency at 200 ug/ml measured after 72 hr	Botryotinia fuckeliana	42.16 %
Fungicidal activity against Botryotinia fuckeliana assessed as germ-tube elongation inhibition at 50 ug/ml measured after 24 hr	Botryotinia fuckeliana	28.57 %
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of spore germination measured after 24 hr	Botryotinia fuckeliana	139.07 ug ml-1	Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of spore germination measured after 24 hr	Botryotinia fuckeliana	73.36 ug.mL-1
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth measured after 72 hr	Botryotinia fuckeliana	26.38 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2286996
PubChem	76309200

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).