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Anticancer agent 118

CAT: 0931-T79202-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T79202-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
864443-43-6
Target
Necroptosis, Apoptosis, Others, Antibacterial
Related Pathways
Microbiology/Virology, Apoptosis, Others
Bioactivity
Anticancer Agent 118, an N‐acylated ciprofloxacin derivative, exhibits antibacterial efficacy against Gram-positive strains and antiproliferative effects on prostate PC3 cells, making it a potential candidate for antitumor research [1].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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