I-BET762 carboxylic acid

• CAT Number: I020347
• CAS Number: 1300019-38-8
• Molecular Formula: C20H17ClN4O3
• Molecular Weight: 396.83
• Purity: ≥95%
• Synonyms: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetic acid
• InChI: InChI=1S/C20H17ClN4O3/c1-11-23-24-20-16(10-18(26)27)22-19(12-3-5-13(21)6-4-12)15-9-14(28-2)7-8-17(15)25(11)20/h3-9,16H,10H2,1-2H3,(H,26,27)/t16-/m0/s1
• InChIKey: VEIZLTSJCDOIBH-INIZCTEOSA-N
• SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=NC2CC(=O)O)C4=CC=C(C=C4)Cl

I-BET762 carboxylic acid (Molibresib carboxylic acid) is an I-BET762-based warhead ligand for conjugation reactions of PROTAC targeting on BET. I-BET762 carboxylic acid (Molibresib carboxylic acid) is a BRD4 inhibitor with a pIC50 of 5.1[1].
I-BET762 carboxylic acid (Molibresib carboxylic acid) (Compound 27) inhibits peripheral blood mononuclear cells (PBMC) with a pIC50 of <4[1].

Reference

[1]. Mirguet O, et al. Discovery of epigenetic regulator I-BET762: lead optimization to afford a clinical candidate inhibitor of the BET bromodomains. J Med Chem. 2013 Oct 10;56(19):7501-15.
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