MP-010   Click here for help

GtoPdb Ligand ID: 13655

Synonyms: MP010
Compound class: Synthetic organic
Comment: MP-010 is a triazole compound that acts as an allosteric modulator of ryanodine receptor (RyR) calcium channels. A broader family of related compounds have previously been reported to promote RyR1 interaction with the FKBP12 protein [1]. MP-010 increases RyR/ FKBP1A interactions.
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 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 76.71
Molecular weight 308.4
XLogP -1.09
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(C)CCN1C=C(CS(=O)C2=CC=C(C=C2)OC)N=N1
Isomeric SMILES O=S(C1=CC=C(OC)C=C1)CC=2N=NN(C2)CCN(C)C
InChI InChI=1S/C14H20N4O2S/c1-17(2)8-9-18-10-12(15-16-18)11-21(19)14-6-4-13(20-3)5-7-14/h4-7,10H,8-9,11H2,1-3H3
InChI Key XIHZIYLIHVQBRI-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/)
References
1. Aizpurua JM, Miranda JI, Irastorza A, Torres E, Eceiza M, Sagartzazu-Aizpurua M, Ferrón P, Aldanondo G, Lasa-Fernández H, Marco-Moreno P et al.. (2021)
Discovery of a novel family of FKBP12 "reshapers" and their use as calcium modulators in skeletal muscle under nitro-oxidative stress.
Eur J Med Chem, 213: 113160. [PMID:33493827]