ENDO-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2-OXO-1,2-DIHYDROQUINAZOLINE-3(4H)-CARBOXYLATE

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Search structure


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	NWXCDQHBVVPPTL-WDNDVIMCSA-N
Smiles	CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)N3Cc4ccccc4NC3=O
InChI	InChI=1S/C17H21N3O3/c1-19-12-6-7-13(19)9-14(8-12)23-17(22)20-10-11-4-2-3-5-15(11)18-16(20)21/h2-5,12-14H,6-10H2,1H3,(H,18,21)/t12-,13+,14+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H21N3O3
Molecular Weight	315.37
AlogP	1.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	61.88
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Toxicity to Musca domestica (house fly) assessed as mortality at 75 ug/fly measured after 24 hr	Musca domestica	7.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 75 ug/fly measured after 2.5 hr	Musca domestica	17.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 75 ug/fly measured after 1.5 hr	Musca domestica	23.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 75 ug/fly measured after 1 hr	Musca domestica	43.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 75 ug/fly measured after 0.5 hr	Musca domestica	70.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 25 ug/fly measured after 24 hr	Musca domestica	0.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 25 ug/fly measured after 2.5 hr	Musca domestica	0.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 25 ug/fly measured after 1.5 hr	Musca domestica	10.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 25 ug/fly measured after 1 hr	Musca domestica	17.0 %
Toxicity to Musca domestica (house fly) assessed as mortality at 25 ug/fly measured after 0.5 hr	Musca domestica	23.0 %
Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting	Drosophila melanogaster	640.0 nM
Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting	Drosophila melanogaster	570.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1617363
SureChEMBL	SCHEMBL508184

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).