resmetirom   Click here for help

GtoPdb Ligand ID: 12026

Synonyms: compound 53 [PMID: 24712661] | MGL-3196 | MGL3196 | VIA-3196 | VIA3196
Compound class: Synthetic organic
Comment: Resmetirom (MGL-3196) was developed as a thyroid receptor β (THRβ)-selective agonist, for potential to treat non-alcoholic steatohepatitis (NASH) and heterozygous familial hypercholesterolemia, with reduced potential to cause side-effects associated with THRα activation outside the liver [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 146
Molecular weight 434.03
XLogP 3.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1nn(c2cc(Cl)c(c(c2)Cl)Oc2n[nH]c(=O)c(c2)C(C)C)c(=O)[nH]c1=O
Isomeric SMILES Clc1cc(cc(c1Oc1n[nH]c(=O)c(c1)C(C)C)Cl)n1nc(c(=O)[nH]c1=O)C#N
InChI InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)
InChI Key FDBYIYFVSAHJLY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
International Nonproprietary Names Click here for help
INN number INN
10850 resmetirom
Synonyms Click here for help
compound 53 [PMID: 24712661] | MGL-3196 | MGL3196 | VIA-3196 | VIA3196
Database Links Click here for help
BindingDB Ligand 50012905
CAS Registry No. 920509-32-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL3261331
DrugBank Ligand DB12914
GtoPdb PubChem SID 464244167
PubChem CID 15981237
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UniChem Connectivity Search for chemical match using the InChIKey FDBYIYFVSAHJLY-UHFFFAOYSA-N