(+/-)-1-(2,4-DIBROMOPHENOXY)-N-METHYLPROPAN-2-AMINE OXALATE


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	JLWPIJGQDPQTEI-UHFFFAOYSA-N
Smiles	CNC(C)COc1ccc(Br)cc1Br.OC(=O)C(=O)O
InChI	InChI=1S/C10H13Br2NO.C2H2O4/c1-7(13-2)6-14-10-4-3-8(11)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
Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay	Homo sapiens	1124.0 nM
Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay	Homo sapiens	2317.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2260928
PubChem	76319309

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).