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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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 Compound Search for chemical match using the InChIKey FDBYIYFVSAHJLY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FDBYIYFVSAHJLY-UHFFFAOYSA-N