SPG302   Click here for help

GtoPdb Ligand ID: 13262

Synonyms: Phenylbenzothiazole-PEG4-OH | SPG-302
Compound class: Synthetic organic
Comment: SPG302 induces synaptogenic regenerative actions in neural tissues [1-2]. Mechanistically SPG302 targets a regulator of the F-actin-based cytoskeleton to increase dendritic spine density and promote the formation of new synapses. It increases the density of axospinous glutamatergic synapses in Alzheimer's disease model mice.
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 CDK toolkit. 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 1
Rotatable bonds 13
Topological polar surface area 94.81
Molecular weight 403.49
XLogP 0.25
No. Lipinski's rules broken 1
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.

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Canonical SMILES C1=CC=C2C(=C1)N=C(C3=CC=C(C=C3)OCCOCCOCCOCCO)S2
Isomeric SMILES C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)OCCOCCOCCOCCO
InChI InChI=1S/C21H25NO5S/c23-9-10-24-11-12-25-13-14-26-15-16-27-18-7-5-17(6-8-18)21-22-19-3-1-2-4-20(19)28-21/h1-8,23H,9-16H2
InChI Key XSAIPEACQNRHOL-UHFFFAOYSA-N
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Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel