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Anti-MRSA agent 28

CAT: 0931-T211065-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T211065-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2222727-47-9
Target
DNA/RNA Synthesis, Antibacterial
Related Pathways
Cell Cycle/Checkpoint, DNA Damage/DNA Repair, Microbiology/Virology
Bioactivity
Anti-MRSA agent 28 is an antimicrobial compound effective against multidrug-resistant Gram-positive strains, with a minimum inhibitory concentration (MIC) of 0.06-0.125 μg/mL. It targets DNA polymerase IIIC to reduce the amount of genomic DNA, achieving an IC50 of 3.80 μg/mL. Anti-MRSA agent 28 exhibits potent antibacterial activity and aids in reducing inflammation, making it suitable for use against Gram-positive strains and in treating infectious diseases.
Smiles
[Cl-].O=C(OC1=C(OC)C=CC2=C3C=CC=4C=5OCOC5C=C6C4C3=[N+](C=C12)CC6)C7=CC(=NN7C)C
Molecular Formula
C27H22ClN3O5
Molecular Weight
503.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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