Name: Bisubstrate Inhibitor 78
Rating: 5 (10 reviews)

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类似物检索

HIT ID:HIT214321327
Cas No:2368247-39-4
常用名:Bisubstrate Inhibitor 78
IUPAC:(2S)-2-amino-4-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(naphthalen-2-yl)methyl]amino)butanoic acid
IUPAC:(2S)-2-amino-4-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(naphthalen-2-yl)methyl]amino)butanoic acid
InChI key:FISQGTLCZLBIAR-XCPBYIKRSA-N

分子式:C25H29N7O5
分子量:507.551
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)Cc1ccc2ccccc2c1)C(O)=O
SMILES:N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)Cc1ccc2ccccc2c1)C(O)=O

Bisubstrate inhibitor 78 is an inhibitor of nicotinamide N-methyltransferase (NNMT; IC50= 1.41 μM).1It binds the NNMT active site in the binding pockets for the NNMT substrates S-adenosyl-L-methionine (SAM) and nicotinamide . 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 in, and inhibits proliferation of, HSC-2 oral cancer cells when used at a concentration of 100 μM.This compound is unstable in powder form and other related salt forms are recommended.

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