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Anticancer agent 66

CAT: 0013-GTR19212755-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212755-01Size:25 mg
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Description
Anticancer agent 66 is a ciprofloxacin-derived compound that acts as a pro-apoptotic agent, increasing the sub-G1 population in MCF-7 breast cancer cells. Its mechanism supports its investigation in oncology research for studying cell cycle arrest and apoptosis in vitro.
CAS Number
2691895-64-2
Field of Research
Cell Biology
Smiles
O=C1C=2C (N (C=C1C (NC=3SC (SCC4=CC (Cl) =C (Cl) C=C4) =NN3) =O) C5CC5) =CC (=C (F) C2) N6CCNCC6
Molecular Formula
C26H23Cl2FN6O2S2
Molecular Weight
605.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Anticancer agent 66
CAS Number2691895-64-2
PubChem CID163408940
IUPAC Name1-cyclopropyl-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
Molecular FormulaC26H23Cl2FN6O2S2
Molecular Weight605.5
XLogP4.3
Topological Polar Surface Area144
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity957
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)NC5=NN=C(S5)SCC6=CC(=C(C=C6)Cl)Cl
InChI
InChI=1S/C26H23Cl2FN6O2S2/c27-18-4-1-14(9-19(18)28)13-38-26-33-32-25(39-26)31-24(37)17-12-35(15-2-3-15)21-11-22(34-7-5-30-6-8-34)20(29)10-16(21)23(17)36/h1,4,9-12,15,30H,2-3,5-8,13H2,(H,31,32,37)
InChIKey
XZEIEOWUCMQKBT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 66
CAS: 2691895-64-2
CID: 163408940
Formula: C26H23Cl2FN6O2S2
MW: 605.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight605.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass604.0684999
Monoisotopic Mass604.0684999
Topological Polar Surface Area144 Ų
Heavy Atom Count39
Formal Charge0
Complexity957
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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