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Anticancer agent 120

CAT: 0013-GTR19235649-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235649-01Size:10 mg
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Description
Anticancer agent 120 (compound 21) is an N-acylated ciprofloxacin derivative with dual antibacterial and pro-apoptotic activity. Its anticancer mechanism involves the induction of reactive oxygen species (ROS), making it a candidate for research in oncology and infectious disease, including in vitro cytotoxicity studies.
CAS Number
2928614-22-4
Field of Research
Cell Biology, Immunology & Inflammation, Infectious Disease & Virology, Metabolism Research, Signal Transduction
Smiles
O=C1C=2C (N (C=C1C (O) =O) C3CC3) =CC (=C (F) C2) N4CCN (C (CCCCCCCCCCN5CCN (CC5) C=6C=C7N (C=C (C (O) =O) C (=O) C7=CC6F) C8CC8) =O) CC4
Molecular Formula
C45H54F2N6O7
Molecular Weight
828.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Anticancer agent 120
CAS Number2928614-22-4
PubChem CID170901894
IUPAC Name7-[4-[11-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-11-oxoundecyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC45H54F2N6O7
Molecular Weight828.9
XLogP5.8
Topological Polar Surface Area145
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count60
Formal Charge0
Complexity1670
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CCCCCCCCCCC(=O)N5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F)F)C(=O)O
InChI
InChI=1S/C45H54F2N6O7/c46-35-23-31-37(52(29-10-11-29)27-33(42(31)55)44(57)58)25-39(35)49-17-15-48(16-18-49)14-8-6-4-2-1-3-5-7-9-41(54)51-21-19-50(20-22-51)40-26-38-32(24-36(40)47)43(56)34(45(59)60)28-53(38)30-12-13-30/h23-30H,1-22H2,(H,57,58)(H,59,60)
InChIKey
CEWOIBGTDPNTDJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 120
CAS: 2928614-22-4
CID: 170901894
Formula: C45H54F2N6O7
MW: 828.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight828.9
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass828.40220441
Monoisotopic Mass828.40220441
Topological Polar Surface Area145 Ų
Heavy Atom Count60
Formal Charge0
Complexity1670
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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