MB07344   Click here for help

GtoPdb Ligand ID: 12769

Synonyms: MB-07344
Compound class: Synthetic organic
Comment: MB07344 is the active metabolite of VK2809 (MB07811). It acts as a thyroid hormone receptor-β agonist.
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 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 96.8
Molecular weight 364.37
XLogP 2.11
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 CC(C)C1=CC(=CC=C1O)CC2=C(C)C=C(C=C2C)OCP(=O)(O)O
Isomeric SMILES CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCP(=O)(O)O
InChI InChI=1S/C19H25O5P/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23)
InChI Key SVXLLCKJKRYATC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
Synonyms Click here for help
MB-07344
Database Links Click here for help
BindingDB Ligand 50242403
CAS Registry No. 852947-39-8 (source: PubChem)
ChEMBL Ligand CHEMBL471488
GtoPdb PubChem SID 483123317
PubChem CID 15941848
Search Google for chemical match using the InChIKey SVXLLCKJKRYATC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SVXLLCKJKRYATC
UniChem Compound Search for chemical match using the InChIKey SVXLLCKJKRYATC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SVXLLCKJKRYATC-UHFFFAOYSA-N