1-PHENYL-3-BENZYLTHIO-4-CYANOPYRAZOLE-5-AMINOPROPYL ISOTHIOCYANATE


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	KXIRRNNQYVSBIV-UHFFFAOYSA-N
Smiles	S=C=NCCCNc1c(C#N)c(SCc2ccccc2)nn1c3ccccc3
InChI	InChI=1S/C21H19N5S2/c22-14-19-20(24-13-7-12-23-16-27)26(18-10-5-2-6-11-18)25-21(19)28-15-17-8-3-1-4-9-17/h1-6,8-11,24H,7,12-13,15H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H19N5S2
Molecular Weight	405.54
AlogP	5.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	123.39
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Trifolium repens measured after 14 days relative to control	Trifolium repens	None	Herbicidal activity against Trifolium repens measured after 14 days relative to control	Trifolium repens	67.72 ug.mL-1
Herbicidal activity against Dactylis glomerata measured after 14 days relative to control	Dactylis glomerata	None	Herbicidal activity against Dactylis glomerata measured after 14 days relative to control	Dactylis glomerata	62.42 ug.mL-1
Herbicidal activity against Cyperus iria measured after 14 days relative to control	Cyperus iria	None	Herbicidal activity against Cyperus iria measured after 14 days relative to control	Cyperus iria	65.83 ug.mL-1
Herbicidal activity against Echinochloa crus-galli (barnyard grass) measured after 14 days relative to control	Echinochloa crus-galli	None	Herbicidal activity against Echinochloa crus-galli (barnyard grass) measured after 14 days relative to control	Echinochloa crus-galli	64.32 ug.mL-1
Herbicidal activity against Trifolium repens at 75 g a.i./ha measured after 14 days relative to control	Trifolium repens	75.57 %
Herbicidal activity against Dactylis glomerata at 75 g a.i./ha measured after 14 days relative to control	Dactylis glomerata	79.26 %
Herbicidal activity against Cyperus iria at 75 g a.i./ha measured after 14 days relative to control	Cyperus iria	86.53 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 75 g a.i./ha measured after 14 days relative to control	Echinochloa crus-galli	79.39 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251236
PubChem	76311970

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).