N-(3,4-DIMETHYLPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE

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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	KVRCRUVCZWOASI-UHFFFAOYSA-N
Smiles	Cc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1C
InChI	InChI=1S/C21H32N2O4S/c1-16-13-14-18(15-17(16)2)22-21(25)23-28(26,27)20-12-10-8-6-4-3-5-7-9-11-19(20)24/h13-15,20H,3-12H2,1-2H3,(H2,22,23,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H32N2O4S
Molecular Weight	408.55
AlogP	5.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	100.72
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Fusarium graminearum assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Fusarium graminearum	176.08 ug ml-1		Fungicidal activity against Fusarium graminearum assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Fusarium graminearum	39.01 ug.mL-1
Fungicidal activity against Verticillium dahliae assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Verticillium dahliae	483.93 ug ml-1		Fungicidal activity against Verticillium dahliae assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Verticillium dahliae	33.69 ug.mL-1
Fungicidal activity against Rhizoctonia solani assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Rhizoctonia solani	556.1 ug ml-1		Fungicidal activity against Rhizoctonia solani assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Rhizoctonia solani	111.79 ug.mL-1
Fungicidal activity against Fusarium oxysporum f. sp. vasinfectum assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Fusarium oxysporum f. sp. vasinfectum	97.98 ug ml-1		Fungicidal activity against Fusarium oxysporum f. sp. vasinfectum assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Fusarium oxysporum f. sp. vasinfectum	24.01 ug.mL-1
Fungicidal activity against Colletotrichum orbiculare assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Colletotrichum orbiculare	104.53 ug ml-1		Fungicidal activity against Colletotrichum orbiculare assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Colletotrichum orbiculare	30.45 ug.mL-1
Fungicidal activity against Pythium aphanidermatum assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Pythium aphanidermatum	123.84 ug ml-1		Fungicidal activity against Pythium aphanidermatum assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Pythium aphanidermatum	33.53 ug.mL-1
Fungicidal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Botryotinia fuckeliana	35.88 ug ml-1		Fungicidal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC	Botryotinia fuckeliana	9.57 ug.mL-1
Fungicidal activity against Fusarium graminearum assessed as mycelial growth inhibition in potato dextrose agar at 50 ug/mL at 24 +/- 0.5 degC	Fusarium graminearum	77.3 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252375
PubChem	76333640

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).