N-PHENYL-4-(4-(3-(4-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-THIOCARBOXAMIDE


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	PIYBTWPHDDVRHP-UHFFFAOYSA-N
Smiles	Cc1onc(c2ccc(F)cc2)c1c3csc(n3)C4CCN(CC4)C(=S)Nc5ccccc5
InChI	InChI=1S/C25H23FN4OS2/c1-16-22(23(29-31-16)17-7-9-19(26)10-8-17)21-15-33-24(28-21)18-11-13-30(14-12-18)25(32)27-20-5-3-2-4-6-20/h2-10,15,18H,11-14H2,1H3,(H,27,32)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H23FN4OS2
Molecular Weight	478.6
AlogP	6.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	114.52
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of stalk growth at 10 mg/L using pre-emergence exposure protocol after 5 days	Echinochloa crus-galli	43.2 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 10 mg/L using pre-emergence exposure protocol after 5 days	Echinochloa crus-galli	48.4 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of stalk growth at 100 mg/L using pre-emergence exposure protocol after 5 days	Echinochloa crus-galli	63.6 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 100 mg/L using pre-emergence exposure protocol after 5 days	Echinochloa crus-galli	87.1 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of stalk growth at 10 mg/L using pre-emergence exposure protocol after 5 days	Brassica napus	6.7 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of root growth at 10 mg/L using pre-emergence exposure protocol after 5 days	Brassica napus	54.1 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of stalk growth at 100 mg/L using pre-emergence exposure protocol after 5 days	Brassica napus	53.3 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of root growth at 100 mg/L using pre-emergence exposure protocol after 5 days	Brassica napus	90.1 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270404
PubChem	76308732

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).