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Anticancer agent 119

CAT: 0931-T85668-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T85668-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2928614-16-6
Target
Apoptosis
Related Pathways
Apoptosis
Bioactivity
Compound 15 (Anticancer agent 119), an N-acylated ciprofloxacin derivative, exhibits antibacterial activity and induces the production of ROS, further promoting apoptosis in cancer cells [1].
Smiles
O=C1C=2C(N(C=C1C(O)=O)C3CC3)=CC(=C(F)C2)N4CCN(C(CCC(F)(F)F)=O)CC4
Molecular Formula
C21H21F4N3O4
Molecular Weight
455.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 119
CAS Number2928614-16-6
PubChem CID170902021
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
Molecular FormulaC21H21F4N3O4
Molecular Weight455.4
XLogP2.5
Topological Polar Surface Area81.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity805
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(=O)CCC(F)(F)F)F)C(=O)O
InChI
InChI=1S/C21H21F4N3O4/c22-15-9-13-16(28(12-1-2-12)11-14(19(13)30)20(31)32)10-17(15)26-5-7-27(8-6-26)18(29)3-4-21(23,24)25/h9-12H,1-8H2,(H,31,32)
InChIKey
XLLIJCQSRSGAFV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 119
CAS: 2928614-16-6
CID: 170902021
Formula: C21H21F4N3O4
MW: 455.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.4
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass455.14681881
Monoisotopic Mass455.14681881
Topological Polar Surface Area81.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity805
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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