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A 65282

CAT: 0013-GTR19198424-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198424-02Size:50 mg
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Description
A 65282
CAS Number
135906-72-8
Field of Research
Cell Biology, Infectious Disease & Virology, Molecular Biology
Smiles
FC1=C2N (C3=C (C (=O) C2=CC (F) =C1N4CC (N) CC4) C (=O) NS3) C5CC5
Molecular Formula
C17H16F2N4O2S
Molecular Weight
378.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 65282

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 Number135906-72-8
PubChem CID131923
IUPAC Name7-(3-aminopyrrolidin-1-yl)-9-cyclopropyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
Molecular FormulaC17H16F2N4O2S
Molecular Weight378.4
XLogP1.6
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity700
SMILES
C1CC1N2C3=C(C(=C(C=C3C(=O)C4=C2SNC4=O)F)N5CCC(C5)N)F
InChI
InChI=1S/C17H16F2N4O2S/c18-10-5-9-13(12(19)14(10)22-4-3-7(20)6-22)23(8-1-2-8)17-11(15(9)24)16(25)21-26-17/h5,7-8H,1-4,6,20H2,(H,21,25)
InChIKey
NUOJLJDXSSHQBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A 65282
CAS: 135906-72-8
CID: 131923
Formula: C17H16F2N4O2S
MW: 378.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.4
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass378.09620326
Monoisotopic Mass378.09620326
Topological Polar Surface Area104 Ų
Heavy Atom Count26
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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