(Z)-3-(4-BROMOPHENYLIMINO)HEXAHYDRO-1H-[1,3,4]THIADIAZOLO[3,4-A][1,2]DIAZEPIN-1-ONE


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	HFVWAONFQBFRES-QINSGFPZSA-N
Smiles	Brc1ccc(cc1)\N=C\2/SC(=O)N3CCCCCN23
InChI	InChI=1S/C13H14BrN3OS/c14-10-4-6-11(7-5-10)15-12-16-8-2-1-3-9-17(16)13(18)19-12/h4-7H,1-3,8-9H2/b15-12-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H14BrN3OS
Molecular Weight	340.24
AlogP	4.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	61.21
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Echinochloa esculenta assessed as root growth inhibition by gas chromatography	Echinochloa esculenta	7079.46 nM
Phytotoxicity against Scenedesmus acutus assessed as light-induced ethane formation up to 20 hr by gas chromatography	Scenedesmus acutus	4466.84 nM
Phytotoxicity against Scenedesmus acutus assessed as growth inhibition by packed cell volume method	Scenedesmus acutus	5754.4 nM
Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll content by spectroscopy	Scenedesmus acutus	3981.07 nM
Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry	Zea mays	5011.87 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2289024

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).