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.
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 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
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 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
References
1. Pasyk S, Li C, Ramjeesingh M, Bear CE. (2009)
Direct interaction of a small-molecule modulator with G551D-CFTR, a cystic fibrosis-causing mutation associated with severe disease.
Biochem J, 418 (1): 185-90. [PMID:18945216]
2. Van Goor F, Straley KS, Cao D, González J, Hadida S, Hazlewood A, Joubran J, Knapp T, Makings LR, Miller M et al.. (2006)
Rescue of DeltaF508-CFTR trafficking and gating in human cystic fibrosis airway primary cultures by small molecules.
Am J Physiol Lung Cell Mol Physiol, 290 (6): L1117-30. [PMID:16443646]