(+/-)-1-(2,6-DIBROMOPHENOXY)-N-METHYLPROPAN-2-AMINE OXALATE

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Search structure


Molecule Category	Salt-form
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	BZDUPFBGAZVLAD-UHFFFAOYSA-N
Smiles	CNC(C)COc1c(Br)cccc1Br.OC(=O)C(=O)O
InChI	InChI=1S/C10H13Br2NO.C2H2O4/c1-7(13-2)6-14-10-8(11)4-3-5-9(10)12;3-1(4)2(5)6/h3-5,7,13H,6H2,1-2H3;(H,3,4)(H,5,6)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H15Br2NO5
Molecular Weight	413.06
AlogP	3.29
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	21.26
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity	Reference
Toxicity in Mus musculus (mouse) assessed as muscle twitching at 50 mg/kg, ip	Mus musculus	None
Toxicity in Mus musculus (mouse) assessed as irritability at 50 mg/kg, ip	Mus musculus	None
Toxicity in Mus musculus (mouse) assessed as protrusion of eyes at 50 mg/kg, ip	Mus musculus	None
Toxicity in Mus musculus (mouse) assessed as difficulties in respiration at 50 mg/kg, ip	Mus musculus	None
Toxicity in Mus musculus (mouse) assessed as skeletal muscle incoordination at 50 mg/kg, ip	Mus musculus	None
Toxicity in Mus musculus (mouse) assessed as epilepsy at 50 mg/kg, ip	Mus musculus	None
Toxicity in Mus musculus (mouse) assessed as tail and hair erection at 50 mg/kg, ip	Mus musculus	None
Toxicity in Mus musculus (mouse) assessed as excitation at 50 mg/kg, ip	Mus musculus	None
Analgesic activity in Mus musculus (mouse) assessed as writhing response at 75 mg/kg, ip relative to control	Mus musculus	100.0 %
Analgesic activity in Mus musculus (mouse) assessed as writhing response at 50 mg/kg, ip relative to control	Mus musculus	75.0 %
Analgesic activity in Mus musculus (mouse) assessed as writhing response at 25 mg/kg, ip relative to control	Mus musculus	0.0 %
Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay	Homo sapiens	225.2 nM
Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay	Homo sapiens	71.5 nM
Toxicity in Mus musculus (mouse) assessed as tremors at 50 mg/kg, ip	Mus musculus	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2260929
PubChem	76312087

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).