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Anticancer agent 84

CAT: 0013-GTR19220772-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220772-02Size:50 mg
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Description
Anticancer Agent 84 is a research compound that suppresses c-MYC oncogene expression by stabilizing G-quadruplex DNA structures. It serves as a valuable tool for investigating cancer mechanisms in both in vitro and in vivo experimental models.
CAS Number
2714510-72-0
Field of Research
Cell Biology
Smiles
O (CCOCCOC1 (C) O[C@]2 ([C@@] (O1) ([C@H] (O) [C@@H] (O) [C@H] (CO) O2) [H]) [H]) C3=CC=C (N4C (=C (N=C4C=5C=C6C (=CC5) N (CC) C=7C6=CC=CC7) C8=CC=C (C=C8) N9CCN (C) CC9) C%10=CC=C (C=C%10) N%11CCN (C) CC%11) C=C3
Molecular Formula
C57H67N7O9
Molecular Weight
994.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Anticancer agent 84
CAS Number2714510-72-0
PubChem CID165412462
IUPAC Name(3aS,5S,6R,7R,7aS)-2-[2-[2-[4-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]ethoxy]ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
Molecular FormulaC57H67N7O9
Molecular Weight994.2
XLogP6.4
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count73
Formal Charge0
Complexity1710
SMILES
CCN1C2=C(C=C(C=C2)C3=NC(=C(N3C4=CC=C(C=C4)OCCOCCOC5(O[C@H]6[C@@H]([C@H]([C@@H](O[C@H]6O5)CO)O)O)C)C7=CC=C(C=C7)N8CCN(CC8)C)C9=CC=C(C=C9)N2CCN(CC2)C)C2=CC=CC=C21
InChI
InChI=1S/C57H67N7O9/c1-5-63-47-9-7-6-8-45(47)46-36-40(14-23-48(46)63)55-58-50(38-10-15-41(16-11-38)61-28-24-59(3)25-29-61)51(39-12-17-42(18-13-39)62-30-26-60(4)27-31-62)64(55)43-19-21-44(22-20-43)69-34-32-68-33-35-70-57(2)72-54-53(67)52(66)49(37-65)71-56(54)73-57/h6-23,36,49,52-54,56,65-67H,5,24-35,37H2,1-4H3/t49-,52-,53+,54-,56-,57?/m0/s1
InChIKey
JQFKPFVLERGHMD-BHDRTPEQSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 84
CAS: 2714510-72-0
CID: 165412462
Formula: C57H67N7O9
MW: 994.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight994.2
XLogP36.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass993.50002674
Monoisotopic Mass993.50002674
Topological Polar Surface Area152 Ų
Heavy Atom Count73
Formal Charge0
Complexity1710
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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