ZIMELDINE


Synonyms	Cis-zimelidine Normud Zelmid Zimeldine Zimelidine
Status
Molecule Category	UNKNOWN
ATC	N06AB02
UNII	3J928617DW
EPA CompTox	DTXSID6048462


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	OYPPVKRFBIWMSX-SXGWCWSVSA-N
Smiles	CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChI	InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H17BrN2
Molecular Weight	317.23
AlogP	3.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	16.13
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
In vitro inhibition of the accumulation of (-)-[3H]-5-HT in synaptosomes from the rat brain cortex	Rattus norvegicus	100.0 nM
Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 10 uM	Cavia porcellus	34.6 %

Cross References

Resources	Reference
ChEBI	135357
ChEMBL	CHEMBL37744
DrugBank	DB04832
DrugCentral	2863
FDA SRS	3J928617DW
PubChem	5365247
SureChEMBL	SCHEMBL35029
ZINC	ZINC000008099545

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).