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SR-419   Click here for help

GtoPdb Ligand ID: 13982

Synonyms: example 11 [WO2019174577A1] | SR 419 | SR419
Compound class: Synthetic organic
Comment: The chemical structure of SR-419 was originally claimed for activity as an α5-GABAA channel inverse agonist in 2019 patent WO2019174577A1 [1]. It was proposed as an orally bioavailable drug with therapeutic potential as a non-opioid analgesic, and for the treatment of neurological and psychiatric disorders.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CC(C)NC(=O)C1=CC=C(COC2=NN3C(=NN=C3C4=NOC(=C4)COC)C5=C2C=CC=C5)N=C1
Isomeric SMILES C(C)(C)NC(C1=CN=C(C=C1)COC2=NN3C(C4=CC=CC=C24)=NN=C3C5=NOC(=C5)COC)=O
InChI InChI=1S/C24H23N7O4/c1-14(2)26-23(32)15-8-9-16(25-11-15)12-34-24-19-7-5-4-6-18(19)21-27-28-22(31(21)29-24)20-10-17(13-33-3)35-30-20/h4-11,14H,12-13H2,1-3H3,(H,26,32)
InChI Key SJKIRCQVZPKJKZ-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
References
1. Wang F, Wu J, Jin Y, Sun Y, Li S. (2019)
Phthalazine isoxazole alkoxy derivatives, preparation method thereof, pharmaceutical composition and use thereof.
Patent number: WO2019174577A1. Assignee: Shanghai Thermo Fisher Scientific Co., Ltd.. Priority date: 12/03/2019. Publication date: 19/09/2019.