KB-5246   Click here for help

GtoPdb Ligand ID: 11046

Synonyms: KB5246 | LS-99630
Compound class: Synthetic organic
Comment: KB-5246 is a tetracyclic quinolone antibiotic [1] This structure represents the KB-5246 parent molecule. Experimental evidence may relate to the hydrochloride.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 107.74
Molecular weight 391.1
XLogP -0.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)C1=C2OCC3=NSC4=C(C(=O)CC(=C1F)C4C23)C(=O)O
Isomeric SMILES CN1CCN(CC1)C1=C2OCC3=NSC4=C(C(=O)CC(=C1F)C4C23)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)
InChI Key BVTDWOWPDCPIOM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
KB5246 | LS-99630
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 513
Other databases
GtoPdb PubChem SID 405560487
PubChem CID 197272
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