ML-385

Key facts

CAS number

846557-71-9

Purity

>98%

Form

Solid

form

Molecular weight

511.6 Da

Molecular formula

C₂₉H₂₅N₃O₄S

PubChem

1383822

Nature

Synthetic

Solubility

>25 mg/ml in DMSO

Biochemical name

2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

Biological description

A potent and selective Nrf2 inhibitor (Nrf2; IC₅₀ = 1.9 μM). ML-385 blocks Nrf2 downstream target gene expression. ML-385 displays specificity and selectivity for NSCLC cells with KEAP1 mutation, which leads to gain of Nrf2 function.

Canonical smiles

CC1=CC=CC=C1C(=O)N2CCC3=C2C=CC(=C3)C4=C(SC(=N4)NC(=O)CC5=CC6=C(C=C5)OCO6)C

InChi

InChI=1S/C29H25N3O4S/c1-17-5-3-4-6-22(17)28(34)32-12-11-20-15-21(8-9-23(20)32)27-18(2)37-29(31-27)30-26(33)14-19-7-10-24-25(13-19)36-16-35-24/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,30,31,33)

InChiKey

LINHYWKZVCNAMQ-UHFFFAOYSA-N

IUPAC Name

2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide