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Anti-MRSA agent 36

CAT: 0804-HY-178476Size: 1 EachDry Ice: NoHazardous: No
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Description
Anti-MRSA agent 36 (Compound III13) is an antibacterial agent with strong anti MRSA activity (MIC = 1 μg/mL) . Anti-MRSA agent 36 targets phosphatidylglycerol (PG) on bacterial membranes, disrupting membrane integrity, leading to DNA leakage and increased ROS. Anti-MRSA agent 36 has advantages such as low cytotoxicity, low hemolysis, difficulty in inducing drug resistance, and good plasma stability. Anti-MRSA agent 36 can be used for the study of skin abscess and systemic infection models[1].
CAS Number
3096122-10-7
UNSPSC
12352005
Target
Bacterial; Reactive Oxygen Species (ROS)
Related Pathways
Anti-infection; Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Field of Research
Infection
Smiles
CCCCCCNC(C[N+]1=CC=C(SCCCCCOC2=C(O3)C(C=CC3=O)=CC4=C2OC=C4)C=C1)=O.[Br-]
Molecular Formula
C29H35BrN2O5S
Molecular Weight
603.57
References & Citations
[1]Renzi G, et al. Dual inhibition of carbonic anhydrase IX and glutathione peroxidase 4 as a novel strategy for ferroptosis-induced tumor cell death. Eur J Med Chem. 2025 Dec 15;300:118107.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-hexyl-2-[4-[5-(7-oxofuro[3,2-g]chromen-9-yl)oxypentylsulfanyl]pyridin-1-ium-1-yl]acetamide bromide
CAS Number3096122-10-7
PubChem CID178421106
IUPAC NameN-hexyl-2-[4-[5-(7-oxofuro[3,2-g]chromen-9-yl)oxypentylsulfanyl]pyridin-1-ium-1-yl]acetamide bromide
Molecular FormulaC29H35BrN2O5S
Molecular Weight603.6
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count38
Formal Charge0
Complexity742
SMILES
CCCCCCNC(=O)C[N+]1=CC=C(C=C1)SCCCCCOC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3.[Br-]
InChI
InChI=1S/C29H34N2O5S.BrH/c1-2-3-4-6-14-30-25(32)21-31-15-11-24(12-16-31)37-19-8-5-7-17-34-29-27-23(13-18-35-27)20-22-9-10-26(33)36-28(22)29;/h9-13,15-16,18,20H,2-8,14,17,19,21H2,1H3;1H
InChIKey
DDKAXNKKANQVAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-hexyl-2-[4-[5-(7-oxofuro[3,2-g]chromen-9-yl)oxypentylsulfanyl]pyridin-1-ium-1-yl]acetamide bromide
CAS: 3096122-10-7
CID: 178421106
Formula: C29H35BrN2O5S
MW: 603.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass602.14501
Monoisotopic Mass602.14501
Topological Polar Surface Area107 Ų
Heavy Atom Count38
Formal Charge0
Complexity742
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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