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moxisylyte   Click here for help

GtoPdb Ligand ID: 12306

Synonyms: Opilon® | thymoxamine
Approved drug
moxisylyte is an approved drug
Compound class: Synthetic organic
Comment: Moxisylyte is an antagonist of α1 adrenoceptors, with some selectivity for the α1A subtype [2]. It improves blood circulation to the extremities and has been used to treat primary Raynaud's syndrome .
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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Click here for structure editor
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 2
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 38.77
Molecular weight 279.18
XLogP 2.99
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 CN(CCOc1cc(C)c(cc1C(C)C)OC(=O)C)C
Isomeric SMILES Cc1cc(c(cc1OC(=O)C)C(C)C)OCCN(C)C
InChI InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
InChI Key VRYMTAVOXVTQEF-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/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes.
International Nonproprietary Names Click here for help
INN number INN
1538 moxisylyte
Synonyms Click here for help
Opilon® | thymoxamine
Database Links Click here for help
GtoPdb PubChem SID 479821097
PubChem CID 4260
Search Google for chemical match using the InChIKey VRYMTAVOXVTQEF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VRYMTAVOXVTQEF
Search PubMed clinical trials moxisylyte
Search PubMed titles moxisylyte
Search PubMed titles/abstracts moxisylyte
UniChem Compound Search for chemical match using the InChIKey VRYMTAVOXVTQEF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VRYMTAVOXVTQEF-UHFFFAOYSA-N