ISOPROPYL ISOPROPYL(METHYL(4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE


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	LIBLLQGQKVMQEO-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)N(C(C)C)P(=S)(C)Oc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C14H21N2O5PS/c1-10(2)15(14(17)20-11(3)4)22(5,23)21-13-8-6-12(7-9-13)16(18)19/h6-11H,1-5H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H21N2O5PS
Molecular Weight	360.37
AlogP	3.68
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	126.49
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Acute toxicity in po dosed Mus musculus (mouse)	Mus musculus	None
Insecticidal activity against Spodoptera litura assessed as mortality by filter paper method	Spodoptera litura	10.0 ppm
Acute toxicity in Mus musculus ddY (mouse) assessed as mortality at 30 mg/kg, po	Mus musculus	None
Acute toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, po	Mus musculus	None
Acute toxicity in Mus musculus ddY (mouse) assessed as mortality at 3 mg/kg, po	Mus musculus	None
Insecticidal activity against Delphacodes striatellus assessed as mortality at 10 ppm by test tube method	Delphacodes	80.0 %
Insecticidal activity against Spodoptera litura assessed as mortality at 500 ppm by filter paper method	Spodoptera litura	100.0 %
Insecticidal activity against Spodoptera litura assessed as mortality at 50 ppm by filter paper method	Spodoptera litura	100.0 %
Insecticidal activity against Delphacodes striatellus assessed as mortality at 50 ppm by test tube method	Delphacodes	100.0 %
Insecticidal activity against Delphacodes striatellus assessed as mortality at 500 ppm by test tube method	Delphacodes	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270484
PubChem	14232056

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).