CYAZOFAMID


Synonyms	DNDI1729591
UNII	QJC4S2YQ4B
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	YXKMMRDKEKCERS-UHFFFAOYSA-N
Smiles	CN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N
InChI	InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H13ClN4O2S
Molecular Weight	324.79
AlogP	2.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	87.37
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Acute toxicity in Apis mellifera (honey bee) compound administered topically	Apis mellifera	100.0 ug
Acute toxicity in Pheretima sieboldi	Pheretima sieboldi	1000.0 mg kg-1
Acute toxicity in po dosed Apis mellifera (honey bee)	Apis mellifera	151.7 ug
Toxicity in Selenastrum capricornutum	Selenastrum capricornutum	0.858 ug.mL-1
Toxicity in Daphnia magna	Daphnia magna	0.198 ug.mL-1
Toxicity in Oncorhynchus mykiss (rainbow trout)	Oncorhynchus mykiss	100.0 ug.mL-1
Toxicity in Cyprinidae (carp fish)	Cyprinidae	69.6 ug.mL-1
Acute toxicity in Rattus norvegicus (rat) administered through inhalation	Rattus norvegicus	5.5 ug.mL-1
Acute toxicity in intradermally dosed Rattus norvegicus (rat)	Rattus norvegicus	2000.0 mg.kg-1
Acute toxicity in po dosed Mus musculus (mouse)	Mus musculus	5000.0 mg.kg-1
Acute toxicity in po dosed Rattus norvegicus (rat)	Rattus norvegicus	5000.0 mg.kg-1
Antimicrobial activity against Phytophthora infestans infested in tomato plant	Phytophthora infestans	50.0 ug ml-1
Antimicrobial activity against Pseudoperonospora cubensis infested in cucumber plant	Pseudoperonospora cubensis	50.0 ug ml-1
Antimicrobial activity against Plasmopara viticola infested in grapevines	Plasmopara viticola	50.0 ug ml-1
Antimicrobial activity against Pseudoperonospora cubensis infested in melons	Pseudoperonospora cubensis	50.0 ug ml-1
Antimicrobial activity against Phytophthora infestans infested in potato plant	Phytophthora infestans	50.0 ug ml-1
Octanol-water partition co-efficient, log P of the compound at 20 degC	None	3.2
Solubility of the compound in water at pH 5 at 20 degC	None	0.121 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL1863429
FDA SRS	QJC4S2YQ4B
PubChem	9862076
SureChEMBL	SCHEMBL22923
ZINC	ZINC02526846

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).