eleclazine   Click here for help

GtoPdb Ligand ID: 8413

Synonyms: GS-6615 | GS6615
Compound class: Synthetic organic
Comment: Eleclazine is a sodium channel inhibitor, modulating cardiac late Na+ currents via the Nav1.5 (gene symbol SCN5A) channel. The compound is a dihydrobenzodiazepine type structure. Dihydrobenzodiazepine scaffolds are being developed as α-helix mimetics, with the potential to inhibit protein-protein interactions [1,3-5]. This chemical structure and its use is covered by patent US20150038489 [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 64.55
Molecular weight 415.11
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1N(CCOc2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ncccn1
Isomeric SMILES O=C1N(CCOc2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ncccn1
InChI InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
InChI Key YNUAEEJQYHYLMS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
International Nonproprietary Names Click here for help
INN number INN
9978 eleclazine
Synonyms Click here for help
GS-6615 | GS6615
Database Links Click here for help
CAS Registry No. 1443211-72-0
GtoPdb PubChem SID 252166623
PubChem CID 71183216
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