mequinol   Click here for help

GtoPdb Ligand ID: 6827

Synonyms: 4-hydroxyanisole | BMS-181158 | Leucobasal® | Leucodine B | p-hydroxyanisole
Approved drug PDB Ligand
mequinol is an approved drug (FDA (1999))
Compound class: Synthetic organic
Comment: A tyrosinase inhibitor

mequinol 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 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 0
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 29.46
Molecular weight 124.05
XLogP 1.53
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 COc1ccc(cc1)O
Isomeric SMILES COc1ccc(cc1)O
InChI InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChI Key NWVVVBRKAWDGAB-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. FDA (1999)
IUPAC Name Click here for help
4-methoxyphenol
International Nonproprietary Names Click here for help
INN number INN
1542 mequinol
Synonyms Click here for help
4-hydroxyanisole | BMS-181158 | Leucobasal® | Leucodine B | p-hydroxyanisole
Database Links Click here for help
BitterDB Ligand 926
CAS Registry No. 150-76-5
ChEMBL Ligand CHEMBL544
DrugCentral Ligand 4221
GtoPdb PubChem SID 178103433
PubChem CID 9015
RCSB PDB Ligand 4KS
Search Google for chemical match using the InChIKey NWVVVBRKAWDGAB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NWVVVBRKAWDGAB
Search PubMed clinical trials mequinol
Search PubMed titles mequinol
Search PubMed titles/abstracts mequinol
UniChem Compound Search for chemical match using the InChIKey NWVVVBRKAWDGAB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NWVVVBRKAWDGAB-UHFFFAOYSA-N
Wikipedia Mequinol

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MedChemExpress
Mequinol (links to external site)
Cat. No. HY-30270