MS-2734

    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 533700

CAS#: 2587612-25-5

Description: MS2734 is a novel Bisubstrate Inhibitor of Nicotinamide N-Methyltransferase (NNMT). MS2734 inhibited the hNNMT methyltransferase activity with an IC50 of 14 ± 1.5 μM. MS2734 was a tight binding ligand for hNNMT using ITC (Kd = 2.7 ± 0.2 μM). In MOA studies, MS2734 was competitive with the cofactor SAM and noncompetitive with the substrate nicotinamide. The crystal structure of human NNMT in complex with MS2734 has clearly demonstrated that MS2734 occupied both substrate and cofactor binding sites.

Chemical Structure

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MS-2734
CAS# 2587612-25-5
Instruction

Theoretical Analysis

MedKoo Cat#: 533700
Name: MS-2734
CAS#: 2587612-25-5
Chemical Formula: C24H32N8O6
Exact Mass: 528.24
Molecular Weight: 528.570
Elemental Analysis: C, 54.54; H, 6.10; N, 21.20; O, 18.16

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

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Synonym: MS2734; MS-2734; MS 2734;

IUPAC/Chemical Name: (S)-2-Amino-5-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di-hydroxytetrahydrofuran-2-yl)methyl)(3-carbamoylphenethyl)-amino)pentanoic acid

InChi Key: HSCPXDPGPWYINM-NMNPZVDOSA-N

InChi Code: InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1

SMILES Code: O=C(O)[C@@H](N)CCCN(C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O)CCC4=CC=CC(C(N)=O)=C4

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info: Nicotinamide N-methyltransferase (NNMT) catalyzes the N-methylation of pyridine-containing compounds using the cofactor S-5'-adenosyl-l-methionine (SAM) as the methyl group donor. Through the regulation of the levels of its substrates, cofactor, and products, NNMT plays an important role in physiology and pathophysiology. Overexpression of NNMT has been implicated in various human diseases. Potent and selective small-molecule NNMT inhibitors are valuable chemical tools for testing biological and therapeutic hypotheses.

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 528.57 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
In vitro protocol:
In vivo protocol:

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Babault N, Allali-Hassani A, Li F, Fan J, Yue A, Ju K, Liu F, Vedadi M, Liu J, Jin J. Discovery of Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT). J Med Chem. 2018 Feb 22;61(4):1541-1551. doi: 10.1021/acs.jmedchem.7b01422. Epub 2018 Jan 31. Erratum in: J Med Chem. 2018 Jul 12;61(13):5771-5772. PMID: 29320176; PMCID: PMC5823789.