CIS-N-CYCLOHEXYL-4-METHYL-5-(PYRIDIN-2-YL)-2-THIOXOOXAZOLIDINE-3-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	YYQOOBUKOKFEHA-BXUZGUMPSA-N
Smiles	C[C@@H]1[C@@H](OC(=S)N1C(=O)NC2CCCCC2)c3ccccn3
InChI	InChI=1S/C16H21N3O2S/c1-11-14(13-9-5-6-10-17-13)21-16(22)19(11)15(20)18-12-7-3-2-4-8-12/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,18,20)/t11-,14-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H21N3O2S
Molecular Weight	319.42
AlogP	3.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	86.55
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as induction of yellow symptoms of leaves 7 days post compound treatment	Echinochloa crus-galli	None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as induction weed albinism 7 days post compound treatment	Echinochloa crus-galli	None
Herbicidal activity against Sorghum bicolor assessed as growth inhibition rate at 100 mg/L 7 days post compound treatment	Sorghum bicolor	0.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as growth inhibition rate at 100 mg/L 7 days post compound treatment	Brassica rapa subsp. oleifera	0.0 %
Herbicidal activity against Cucumis sativus (cucumber) assessed as growth inhibition rate at 100 mg/L 7 days post compound treatment	Cucumis sativus	0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition rate at 100 mg/L 7 days post compound treatment	Digitaria sanguinalis	70.0 %
Herbicidal activity against Eclipta prostrata assessed as growth inhibition rate at 100 mg/L 7 days post compound treatment	Eclipta prostrata	80.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition rate at 100 mg/L 7 days post compound treatment	Echinochloa crus-galli	70.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252766
PubChem	11652659

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).