VRT-532   Click here for help

GtoPdb Ligand ID: 4341

Synonyms: VRT 532 | VRT532
Compound class: Synthetic organic
Comment: The structure of this compound is drawn from the article which describes its discovery [2]. This compound is represented in PubChem by the alternative tautomer CID 5405906.

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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 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 48.91
Molecular weight 250.11
XLogP 4.63
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 Cc1ccc(c(c1)c1n[nH]c(c1)c1ccccc1)O
Isomeric SMILES Cc1ccc(c(c1)c1n[nH]c(c1)c1ccccc1)O
InChI InChI=1S/C16H14N2O/c1-11-7-8-16(19)13(9-11)15-10-14(17-18-15)12-5-3-2-4-6-12/h2-10,19H,1H3,(H,17,18)
InChI Key AQWKVJFRGORALM-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
IUPAC Name Click here for help
4-methyl-2-(5-phenyl-1H-pyrazol-3-yl)phenol
Synonyms Click here for help
VRT 532 | VRT532
Database Links Click here for help
CAS Registry No. 38214-71-0 (source: SciFinder)
ChEMBL Ligand CHEMBL1941089
GtoPdb PubChem SID 178101158
PubChem CID 781239
Search Google for chemical match using the InChIKey AQWKVJFRGORALM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AQWKVJFRGORALM
UniChem Compound Search for chemical match using the InChIKey AQWKVJFRGORALM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AQWKVJFRGORALM-UHFFFAOYSA-N

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MedChemExpress
VRT-532 (links to external site)
Cat. No. HY-114725