SMYD3-IN-1

• CAT Number: I018660
• CAS Number: 2095160-79-3
• Molecular Formula: C28H31ClN4O3
• Molecular Weight: 507.02
• Purity: ≥95%
• Synonyms: propyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
• InChI: InChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1
• InChIKey: ROAYRCZOBGZZPK-GOSISDBHSA-N
• SMILES: CCCOC(=O)N1CCN(CC1C)C(=O)C2=CC3=C(C=C2)C(=CC(=N3)C4=CC=C(C=C4)C5(CC5)N)Cl

SMYD3-IN-1 (compound 29) is an irreversible and selective inhibitor of SMYD3 (SET and MYND domain containing 3), with an IC50 of 11.7 nM[1].

Reference

[1]. Huang C, et al. Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3. ACS Med Chem Lett. 2019 May 23;10(6):978-984.
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