MAC-545496
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MedKoo CAT#: 555768

CAS#: 838810-96-1 (free base)

Description: MAC-545496 is potent GraR inhibitor (glycopeptide-resistance-associated protein R). MAC-545496 reverses β-lactam resistance in the community-acquired MRSA USA300 strain. MAC-545496 could also serve as an antivirulence agent alone; it attenuates MRSA virulence in Galleria mellonella larvae. MAC-545496 inhibits biofilm formation and abrogates intracellular survival in macrophages. Mechanistic characterization revealed MAC-545496 to be a nanomolar inhibitor of GraR, a regulator that responds to cell-envelope stress and is an important virulence factor and determinant of antibiotic resistance. MAC-545496 has value as a research tool to probe the GraXRS regulatory system and as an antibacterial lead series of a mechanism to combat drug-resistant Staphylococcal infections.


Chemical Structure

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MAC-545496
CAS# 838810-96-1 (free base)

Theoretical Analysis

MedKoo Cat#: 555768
Name: MAC-545496
CAS#: 838810-96-1 (free base)
Chemical Formula: C18H18ClN5O3S
Exact Mass: 419.0819
Molecular Weight: 419.884
Elemental Analysis: C, 51.49; H, 4.32; Cl, 8.44; N, 16.68; O, 11.43; S, 7.64

Price and Availability

Size Price Availability Quantity
50.0mg USD 450.0 2 Weeks
100.0mg USD 750.0 2 Weeks
200.0mg USD 1250.0 2 Weeks
500.0mg USD 1950.0 2 Weeks
1.0g USD 2950.0 2 Weeks
2.0g USD 4950.0 2 Weeks
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Related CAS #: 838810-96-1 (free base)   MAC-545496 HCl    

Synonym: MAC-545496; MAC 545496; MAC545496;

IUPAC/Chemical Name: N-((5-chloropyridin-2-yl)carbamothioyl)-3-nitro-4-(piperidin-1-yl)benzamide

InChi Key: AFOKREIUUQFDNW-UHFFFAOYSA-N

InChi Code: InChI=1S/C18H18ClN5O3S/c19-13-5-7-16(20-11-13)21-18(28)22-17(25)12-4-6-14(15(10-12)24(26)27)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2,(H2,20,21,22,25,28)

SMILES Code: O=C(NC(NC1=NC=C(Cl)C=C1)=S)C2=CC=C(N3CCCCC3)C([N+]([O-])=O)=C2

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

Preparing Stock Solutions

The following data is based on the product molecular weight 419.884 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

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El-Halfawy OM, Czarny TL, Flannagan RS, et al. Discovery of an antivirulence compound that reverses β-lactam resistance in MRSA. Nat Chem Biol. 2020;16(2):143–149. doi:10.1038/s41589-019-0401-8

MAC-545496

10.0mg / Not available


Additional Information

Staphylococcus aureus is the leading cause of infections worldwide, and methicillin-resistant strains (MRSA) are emerging. New strategies are urgently needed to overcome this threat.