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A 65281

CAT: 0931-T26429-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T26429-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111279-49-3
Target
Others, DNA/RNA Synthesis, Antibacterial
Related Pathways
Others, Microbiology/Virology, Cell Cycle/Checkpoint, DNA Damage/DNA Repair
Bioactivity
A 65281 is an antibacterial isothiazoloquinolone and a potent inhibitor of the P4-unknotting reaction. It induces considerable DNA breakage mediated by calf thymus topoisomerase II.
Smiles
FC1=C2N(C3=C(C(=O)C2=CC(F)=C1N4CCNCC4)C(=O)NS3)C5CC5
Molecular Formula
C17H16F2N4O2S
Molecular Weight
378.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A 65281

potent inhibitor of the P4-unknotting reaction & inducer of DNA breakage catalyzed by topoisomerase II; an anti-infective agent, fluoroquinolone; structure given in first source

CAS Number111279-49-3
PubChem CID159353
IUPAC Name9-cyclopropyl-6,8-difluoro-7-piperazin-1-yl-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
Molecular FormulaC17H16F2N4O2S
Molecular Weight378.4
XLogP1.7
Topological Polar Surface Area90
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity680
SMILES
C1CC1N2C3=C(C(=C(C=C3C(=O)C4=C2SNC4=O)F)N5CCNCC5)F
InChI
InChI=1S/C17H16F2N4O2S/c18-10-7-9-13(12(19)14(10)22-5-3-20-4-6-22)23(8-1-2-8)17-11(15(9)24)16(25)21-26-17/h7-8,20H,1-6H2,(H,21,25)
InChIKey
DMWIKVPTLPZXQB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A 65281
CAS: 111279-49-3
CID: 159353
Formula: C17H16F2N4O2S
MW: 378.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.4
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass378.09620326
Monoisotopic Mass378.09620326
Topological Polar Surface Area90 Ų
Heavy Atom Count26
Formal Charge0
Complexity680
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

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