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Anti-MRSA agent 28

CAT: 0804-HY-174323Size: 1 EachDry Ice: NoHazardous: No
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Description
Anti-MRSA agent 28 is an antibacterial agent against multidrug resistant (MDR) gram-positive strains with MICs of 0.06-0.125 μg/mL. Anti-MRSA agent 28 can target DNA polymerase IIIC to reduce the amount of genomic DNA with the IC50 of 3.80 μg/mL. Anti-MRSA agent 28 has good antibacterial activity and reduces inflammation. Anti-MRSA agent 28 can be used against gram-positive strains and infectious conditions[1].
CAS Number
2222727-47-9
UNSPSC
12352005
Target
Bacterial; DNA/RNA Synthesis
Related Pathways
Anti-infection; Cell Cycle/DNA Damage
Applications
COVID-19-anti-virus
Field of Research
Infection
Smiles
COC1=C(C2=C(C3=C4C5=C(C6=C(OCO6)C=C5CC[N+]4=C2)C=C3)C=C1)OC(C7=CC(C)=NN7C)=O.[Cl-]
Molecular Formula
C27H22ClN3O5
Molecular Weight
503.93
References & Citations
[1]Fan T, et al. Evolution of 8-esterified cycloberberines as a novel class of antibacterial agents against MDR gram-positive strains by targeting DNA polymerase IIIC. Bioorg Chem. 2025 May 28;163:108640.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(5-Methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 2,5-dimethylpyrazole-3-carboxylate chloride
CAS Number2222727-47-9
PubChem CID178203345
IUPAC Name(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 2,5-dimethylpyrazole-3-carboxylate chloride
Molecular FormulaC27H22ClN3O5
Molecular Weight503.9
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity829
SMILES
CC1=NN(C(=C1)C(=O)OC2=C(C=CC3=C4C=CC5=C6C4=[N+](CCC6=CC7=C5OCO7)C=C32)OC)C.[Cl-]
InChI
InChI=1S/C27H22N3O5.ClH/c1-14-10-20(29(2)28-14)27(31)35-26-19-12-30-9-8-15-11-22-25(34-13-33-22)18-5-4-17(24(30)23(15)18)16(19)6-7-21(26)32-3;/h4-7,10-12H,8-9,13H2,1-3H3;1H/q+1;/p-1
InChIKey
UJVMMSCAZSNSEN-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of (5-Methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) 2,5-dimethylpyrazole-3-carboxylate chloride
CAS: 2222727-47-9
CID: 178203345
Formula: C27H22ClN3O5
MW: 503.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass503.1247985
Monoisotopic Mass503.1247985
Topological Polar Surface Area75.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity829
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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