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VG-3927   Click here for help

GtoPdb Ligand ID: 14242

Synonyms: VG3927
Compound class: Synthetic organic
Comment: VG-3927 (Vigil Neuroscience) is an orally available TREM2 agonist [2]. It is proposed to increase the neuroprotective functions of microglia, as a mechanism to combat Alzheimer's disease-driven brain pathologies.
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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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were 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/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 61.91
Molecular weight 451.92
XLogP 1.93
No. Lipinski's rules broken 0

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/)
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 CC1=NC2=CC(=NC(=C2N=C1C)C3=C(C=C(C=C3)Cl)F)[C@H]4CCO[C@H](C4)C5=CN(C)N=C5
Isomeric SMILES CN1C=C(C=N1)[C@H]2C[C@H](CCO2)C3=NC(C4=CC=C(Cl)C=C4F)=C5N=C(C)C(C)=NC5=C3
InChI InChI=1S/C24H23ClFN5O/c1-13-14(2)29-24-21(28-13)10-20(30-23(24)18-5-4-17(25)9-19(18)26)15-6-7-32-22(8-15)16-11-27-31(3)12-16/h4-5,9-12,15,22H,6-8H2,1-3H3/t15-,22+/m0/s1
InChI Key DGBQOJDFECEEKU-OYHNWAKOSA-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/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
Synonyms Click here for help
VG3927
Database Links Click here for help
GtoPdb PubChem SID 521588882
PubChem CID 165412595
Search Google for chemical match using the InChIKey DGBQOJDFECEEKU-OYHNWAKOSA-N
Search Google for chemicals with the same backbone DGBQOJDFECEEKU
UniChem Compound Search for chemical match using the InChIKey DGBQOJDFECEEKU-OYHNWAKOSA-N
UniChem Connectivity Search for chemical match using the InChIKey DGBQOJDFECEEKU-OYHNWAKOSA-N