Bisubstrate Inhibitor 78

Bisubstrate inhibitor 78 is an inhibitor of nicotinamide N-methyltransferase (NNMT, IC50 = 1.41 µM). It binds the NNMT active site in the binding pockets for the NNMT substrates S-adenosyl-L-methionine (SAM) and nicotinamide (Cay-11127). Bisubstrate inhibitor 78 is selective for NNMT over histone-lysine N-methytransferase NSD2 and protein arginine methyltransferase 1 (PRMT1, IC50s = >50 µM for both). It reduces levels of 1-methylnicotinamide (MNA, Cay-16604) in, and inhibits proliferation of, HSC-2 oral cancer cells when used at a concentration of 100 µM.Formal Name: (S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(naphthalen-2-ylmethyl)amino)butanoic acid. CAS Number: 2368247-39-4. Molecular Formula: C25H29N7O5. Formula Weight: 507.5. Purity: >98%. Formulation: (Request formulation change), A crystalline solid. Solubility: Chloroform: slightly soluble, DMF: slightly soluble, DMSO: slightly soluble, Ethanol: slightly soluble, Methanol: slightly soluble. lambdamax: 224 nm. SMILES: OC([C@@H](N)CCN(CC1=CC(C=CC=C2)=C2C=C1)C[C@@H]3[C@@H](O)[C@@H](O)[C@H](N4C5=NC=NC(N)=C5N=C4)O3)=O. InChi Code: InChI=1S/C25H29N7O5/c26-17(25(35)36)7-8-31(10-14-5-6-15-3-1-2-4-16(15)9-14)11-18-20(33)21(34)24(37-18)32-13-30-19-22(27)28-12-29-23(19)32/h1-6,9,12-13,17-18,20-21,24,33-34H,7-8,10-11,26H2,(H,35,36)(H2,27,28,29)/t17-,18+,20+,21+,24+/m0/s1. InChi Key: FISQGTLCZLBIAR-XCPBYIKRSA-N.