RESMETIROM

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Synonyms
Status
Molecule Category Free-form
UNII RE0V0T1ES0

Structure

InChI Key FDBYIYFVSAHJLY-UHFFFAOYSA-N
Smiles CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12Cl2N6O4
Molecular Weight 435.23
AlogP 2.1
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 146.52
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Thyroid hormone receptor beta-1 agonist AGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 2
210 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
180-210 - - - -

Target Conservation

Protein: Thyroid hormone receptor beta-1
Description: Thyroid hormone receptor beta
Organism : Homo sapiens
P10828 ENSG00000151090

Cross References

Resources Reference
ChEMBL CHEMBL3261331
DrugBank DB12914
FDA SRS RE0V0T1ES0
SureChEMBL SCHEMBL2927241
ZINC ZINC000034842512
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