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Anticancer agent 118

CAT: 0013-GTR19218736-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218736-03Size:100 mg
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Description
Anticancer Agent 118 is an N‐acylated derivative of ciprofloxacin with dual antibacterial activity against Gram-positive bacteria and antiproliferative effects against prostate cancer PC3 cells in vitro, supporting its investigation as a potential antitumor agent.
CAS Number
864443-43-6
Field of Research
Cell Biology, Infectious Disease & Virology
Smiles
O=C1C=2C (N (C=C1C (O) =O) C3CC3) =CC (=C (F) C2) N4CCN (C (CCl) =O) CC4
Molecular Formula
C19H19ClFN3O4
Molecular Weight
407.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Anticancer agent 118
CAS Number864443-43-6
PubChem CID20254752
IUPAC Name7-[4-(2-chloroacetyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.8
XLogP1.7
Topological Polar Surface Area81.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity705
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(=O)CCl)F)C(=O)O
InChI
InChI=1S/C19H19ClFN3O4/c20-9-17(25)23-5-3-22(4-6-23)16-8-15-12(7-14(16)21)18(26)13(19(27)28)10-24(15)11-1-2-11/h7-8,10-11H,1-6,9H2,(H,27,28)
InChIKey
AGTFKGLDCMHYMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 118
CAS: 864443-43-6
CID: 20254752
Formula: C19H19ClFN3O4
MW: 407.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.8
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass407.1048120
Monoisotopic Mass407.1048120
Topological Polar Surface Area81.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity705
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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