2-CHLORO-4-ISOPROPYLAMINO-6-(3-PHENYL-1,2-OXAZOLE-5-METHYLAMINO)-1,3,5-TRIAZINE


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	RXNFIVUBJFRRIT-UHFFFAOYSA-N
Smiles	CC(C)Nc1nc(Cl)nc(NCc2onc(c2)c3ccccc3)n1
InChI	InChI=1S/C16H17ClN6O/c1-10(2)19-16-21-14(17)20-15(22-16)18-9-12-8-13(23-24-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H2,18,19,20,21,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H17ClN6O
Molecular Weight	344.8
AlogP	4.25
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	88.76
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Phytophthora infestans assessed as inhibition of mycelia growth at 200 ppm	Phytophthora infestans	None
Fungicidal activity against Fusarium graminearum assessed as inhibition of mycelia growth at 2 ppm	Fusarium graminearum	None
Fungicidal activity against Alternaria solani assessed as inhibition of mycelia growth at 2 ppm	Alternaria solani	None
Fungicidal activity against Pythium dissimile assessed as inhibition of mycelia growth at 2 ppm	Pythium dissimile	None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 1.5 kg/ha postemergence treatment measured after 10 days by glasshouse test	Echinochloa crus-galli	17.7 %
Herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha postemergence treatment measured after 10 days by glasshouse test	Brassica napus	42.4 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 1.5 kg/ha preemergence treatment measured after 10 days by glasshouse test	Echinochloa crus-galli	4.3 %
Herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha preemergence treatment measured after 10 days by glasshouse test	Brassica napus	20.1 %
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality at 1000 ppm by artificial diet assay	Plutella xylostella	None
Insecticidal activity against Lepidoptera Heliothis virescens (tobacco budworm) assessed as mortality at 1000 ppm by leaf-disk assay	Heliothis virescens	None
Insecticidal activity against Aphididae (aphids) assessed as mortality at 1000 ppm by leaf-disk assay	Aphididae	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2228790
PubChem	56654220

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).