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KB-5246

CAT: 0013-GTR19206213-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206213-01Size:25 mg
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Description
KB-5246 is a tetracyclic quinolone compound exhibiting antibacterial properties. It serves as a research tool for studying novel antibiotic mechanisms and has demonstrated activity in both in vitro microbiological assays and in vivo infection model studies.
CAS Number
119474-55-4
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery, Signal Transduction
Smiles
Cl.O=C (O) C=1C (=O) C2=CC (F) =C (C=3OCC4=CSC1N4C32) N5CCN (C) CC5
Molecular Formula
C18H17ClFN3O4S
Molecular Weight
425.86
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

KB 5246

structure given in first source

CAS Number119474-55-4
PubChem CID197272
IUPAC Name9-fluoro-10-(4-methylpiperazin-1-yl)-6-oxo-12-oxa-3-thia-2-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1,4,8,10-tetraene-5-carboxylic acid
Molecular FormulaC18H18FN3O4S
Molecular Weight391.4
XLogP-2.2
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity898
SMILES
CN1CCN(CC1)C2=C3C4C5C(=C2F)CC(=O)C(=C5SN=C4CO3)C(=O)O
InChI
InChI=1S/C18H18FN3O4S/c1-21-2-4-22(5-3-21)15-14(19)8-6-10(23)13(18(24)25)17-11(8)12-9(20-27-17)7-26-16(12)15/h11-12H,2-7H2,1H3,(H,24,25)
InChIKey
BVTDWOWPDCPIOM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KB 5246
CAS: 119474-55-4
CID: 197272
Formula: C18H18FN3O4S
MW: 391.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.4
XLogP3-2.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass391.10020540
Monoisotopic Mass391.10020540
Topological Polar Surface Area108 Ų
Heavy Atom Count27
Formal Charge0
Complexity898
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-19081KB-5246
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