LY2087101   Click here for help

GtoPdb Ligand ID: 3992

Synonyms: LY 2087101 | LY-2087101
Compound class: Synthetic organic

LY2087101 is commercially available from our sponsors

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 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 98.47
Molecular weight 318.03
XLogP 3.05
No. Lipinski's rules broken 0
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 Fc1ccc(cc1)Nc1nc(c(s1)C(=O)c1cscc1)C
Isomeric SMILES Fc1ccc(cc1)Nc1nc(c(s1)C(=O)c1cscc1)C
InChI InChI=1S/C15H11FN2OS2/c1-9-14(13(19)10-6-7-20-8-10)21-15(17-9)18-12-4-2-11(16)3-5-12/h2-8H,1H3,(H,17,18)
InChI Key PEAMDZVDNYENPN-UHFFFAOYSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
nicotinic acetylcholine receptor α2 subunit Hs Allosteric modulator Positive - - - 1
⤷ [1]
nicotinic acetylcholine receptor α4 subunit Hs Allosteric modulator Positive - - - 1
⤷ potentiates α4β2 and α4β4 [1]
nicotinic acetylcholine receptor α7 subunit Hs Allosteric modulator Positive - - - 1
⤷ (α7)5:Type 1 [1]