N-(4-(TRIFLUOROMETHYL)BENZYL)-4,5-DIHYDROOXAZOL-2-AMINE


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	QQDIQAPPLFGWBE-UHFFFAOYSA-N
Smiles	FC(F)(F)c1ccc(CNC2=NCCO2)cc1
InChI	InChI=1S/C11H11F3N2O/c12-11(13,14)9-3-1-8(2-4-9)7-16-10-15-5-6-17-10/h1-4H,5-7H2,(H,15,16)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H11F3N2O
Molecular Weight	244.21
AlogP	2.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	33.61
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity	Reference
Agonist activity at Periplaneta americana (American cockroach) thoracic nerve cord octopaminergic receptor assessed as induction of adenylate cyclase-mediated cAMP production per mg protein at 100 uM by radioimmunoassay relative to octopamine	Periplaneta americana	7.0 %
Agonist activity at Periplaneta americana (American cockroach) thoracic nerve cord octopaminergic receptor assessed as induction of adenylate cyclase-mediated cAMP production per mg protein at 100 uM by radioimmunoassay	Periplaneta americana	146.9 pmol/min

Cross References

Resources	Reference
ChEMBL	CHEMBL2286098
PubChem	76312843

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).