Nurr1 agonist 2

• CAT Number: I040841
• CAS Number: 742058-34-0
• Molecular Formula: C18H14O3S
• Molecular Weight: 310.37
• Purity: ≥95%
• Synonyms: 5-(4-phenylmethoxyphenyl)thiophene-2-carboxylic acid
• InChI: InChI=1S/C18H14O3S/c19-18(20)17-11-10-16(22-17)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,19,20)
• InChIKey: BRNQGIMGJSDTMI-UHFFFAOYSA-N
• SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=CC=C(S3)C(=O)O

Nurr1 agonist 2 (Compound 7) is a Nurr1 agonist (EC50: 0.07 μM). Nurr1 agonist 2 binds to the recombinant Nurr1 ligand binding domain (LBD) with a Kd value of 0.14 μM. Nurr1 agonist 2 increases the Nurr1-regulated genes tyrosine hydroxylase (TH) and vesicular amino acid transporter 2 (VMAT2) mRNA expression[1].

Reference

[1]. Ballarotto M, et al.De Novo Design of Nurr1 Agonists via Fragment-Augmented Generative Deep Learning in Low-Data Regime. J Med Chem. 2023 Jun 22;66(12):8170-8177.
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