N-(2-(5-CHLOROTHIOPHEN-3-YL)ETHYL)-3,3-DIMETHYLBUTANAMIDE


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	CIINMBHYLWNEOI-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(=O)NCCc1csc(Cl)c1
InChI	InChI=1S/C12H18ClNOS/c1-12(2,3)7-11(15)14-5-4-9-6-10(13)16-8-9/h6,8H,4-5,7H2,1-3H3,(H,14,15)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H18ClNOS
Molecular Weight	259.8
AlogP	2.98
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	57.34
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Antifungal activity against Blumeria graminis in wheat plant assessed as lesion area of the disease at 500 ug/ml after 10 days	Blumeria graminis	1.5 %
Antifungal activity against Puccinia recondita in wheat plant assessed as lesion area of the disease at 500 ug/ml after 10 days	Puccinia recondita	80.0 %
Antifungal activity against Pseudoperonospora cubensis in cucumber assessed as lesion area of the disease at 500 ug/ml after 7 days	Pseudoperonospora cubensis	80.0 %
Antifungal activity against Botryotinia fuckeliana in cucumber cotyledon assessed as lesion area of the disease at 500 ug/ml after 4 days	Botryotinia fuckeliana	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271357
PubChem	76330603

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).