2-HYDRAZINYL-4-METHYLBENZO[D]THIAZOLE


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	DYWNRVWOUASMDT-UHFFFAOYSA-N
Smiles	Cc1cccc2sc(NN)nc12
InChI	InChI=1S/C8H9N3S/c1-5-3-2-4-6-7(5)10-8(11-9)12-6/h2-4H,9H2,1H3,(H,10,11)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H9N3S
Molecular Weight	179.24
AlogP	2.22
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	79.17
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Rhizoctonia solani assessed as inhibition rate of circle mycelium growth at 500 ug/ml	Rhizoctonia solani	0.0 %
Fungicidal activity against Ustilaginoidea oryzae assessed as inhibition rate of circle mycelium growth at 500 ug/ml	Ustilaginoidea	0.0 %
Fungicidal activity against Alternaria alternata assessed as inhibition rate of circle mycelium growth at 500 ug/ml	Alternaria alternata	13.6 %
Fungicidal activity against Phytophthora capsici assessed as inhibition rate of circle mycelium growth at 500 ug/ml	Phytophthora capsici	0.0 %
Fungicidal activity against Fusarium graminearum assessed as inhibition rate of circle mycelium growth at 500 ug/ml	Fusarium graminearum	0.0 %
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition rate of circle mycelium growth at 500 ug/ml	Botryotinia fuckeliana	22.3 %
Fungicidal activity against Sclerotinia sclerotiorum assessed as inhibition rate of circle mycelium growth at 500 ug/ml	Sclerotinia sclerotiorum	16.2 %
Selectivity index, ratio of CC50 for human MT4 cells to IC50 for HIV2 ROD	None	1.0
Selectivity index, ratio of CC50 for human MT4 cells to IC50 for HIV1 3B	None	1.0
Cytotoxicity against Homo sapiens (human) MT4 cells after 5 days by MTT assay	Homo sapiens	9.8 ug.mL-1
Antiviral activity against Human immunodeficiency virus type 2 (ISOLATE ROD) infected MT4 cells assessed as inhibition of virus-induced cytopathogenicity after 5 days by MTT assay	Human immunodeficiency virus type 2 (ISOLATE ROD)	9.8 ug.mL-1
Antiviral activity against Human immunodeficiency virus 1 IIIB infected MT4 cells assessed as inhibition of virus-induced cytopathogenicity after 5 days by MTT assay	Human immunodeficiency virus 1	9.8 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL1241421
PubChem	88394
SureChEMBL	SCHEMBL2138224
ZINC	ZINC02455643

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).