N-BUTYL-4-(4-(3-(2-FLUOROPHENYL)-5-METHYLISOXAZOL-4-YL)THIAZOL-2-YL)PIPERIDINE-1-CARBOXAMIDE


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	YAXVKFRTUNVXDN-UHFFFAOYSA-N
Smiles	CCCCNC(=O)N1CCC(CC1)c2nc(cs2)c3c(C)onc3c4ccccc4F
InChI	InChI=1S/C23H27FN4O2S/c1-3-4-11-25-23(29)28-12-9-16(10-13-28)22-26-19(14-31-22)20-15(2)30-27-21(20)17-7-5-6-8-18(17)24/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,25,29)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H27FN4O2S
Molecular Weight	442.55
AlogP	4.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	99.5
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Competitive inhibition of CtpA in Spinacia oleracea (spinach) thylakoids using S24 substrate incubated for 30 min by HPLC method based double-reciprocal pot and Dixon plot	Spinacia oleracea	1300.0 nM
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	61.4 %
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	58.1 %
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	90.3 %
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	43.3 %
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	61.5 %
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	70.0 %
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	86.2 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270666
PubChem	76319699

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).