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Bederocin

CAT: 0013-GTR19195445-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195445-02Size:10 mg
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Description
Bederocin (REP8839) is a novel, potent inhibitor of methionyl-tRNA synthetase (METS) effective against key Gram-positive pathogens like Staphylococcus aureus and Streptococcus pyogenes. Its application in research includes investigating bacterial protein synthesis inhibition and evaluating efficacy in both in vitro antimicrobial assays and in vivo infection models.
CAS Number
757942-43-1
Field of Research
Infectious Disease & Virology
Smiles
O=C1C=2C (NC (NCCCNCC=3SC (C (=C) F) =C (Br) C3C) =C1) =CC=CC2
Molecular Formula
C20H21BrFN3OS
Molecular Weight
450.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bederocin

REP8839 is a novel methionyl-tRNA synthetase (MetS) inhibitor being developed by Replidyne (GlaxoSmithKline licensed REP8839 to Replidyne in June of 2003).

CAS Number757942-43-1
PubChem CID9868368
IUPAC Name2-[3-[[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
Molecular FormulaC20H21BrFN3OS
Molecular Weight450.4
XLogP5.2
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity588
SMILES
CC1=C(SC(=C1Br)C(=C)F)CNCCCNC2=CC(=O)C3=CC=CC=C3N2
InChI
InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26)
InChIKey
BGJMKHPWCFXMOW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bederocin
CAS: 757942-43-1
CID: 9868368
Formula: C20H21BrFN3OS
MW: 450.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.4
XLogP35.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass449.05727
Monoisotopic Mass449.05727
Topological Polar Surface Area81.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FB103425Bederocin

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