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BG11

CAT: 0013-GTR19250407-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19250407-01Size:50 mg
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Description
BG11 is a small molecule that induces ferroptosis and apoptosis in triple-negative breast cancer (TNBC) cells, inhibits proliferation and metastasis, and shows in vivo antitumor activity. It is a research tool for studying cell death mechanisms and oncology.
CAS Number
3065877-52-0
Field of Research
Cell Biology
Smiles
CC=1C2=C (N3C ([C@H] (CC (NC4CCN (C (CCl) =O) CC4) =O) N=C2C5=CC=C (Cl) C=C5) =NN=C3C) SC1C
Molecular Formula
C26H28Cl2N6O2S
Molecular Weight
559.511
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 172677465
CAS Number3065877-52-0
PubChem CID172677465
IUPAC NameN-[1-(2-chloroacetyl)piperidin-4-yl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
Molecular FormulaC26H28Cl2N6O2S
Molecular Weight559.5
XLogP4
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity879
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CCN(CC4)C(=O)CCl)C5=CC=C(C=C5)Cl)C
InChI
InChI=1S/C26H28Cl2N6O2S/c1-14-15(2)37-26-23(14)24(17-4-6-18(28)7-5-17)30-20(25-32-31-16(3)34(25)26)12-21(35)29-19-8-10-33(11-9-19)22(36)13-27/h4-7,19-20H,8-13H2,1-3H3,(H,29,35)/t20-/m0/s1
InChIKey
BWFQEBSNCVQVDP-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of CID 172677465
CAS: 3065877-52-0
CID: 172677465
Formula: C26H28Cl2N6O2S
MW: 559.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight559.5
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass558.1371507
Monoisotopic Mass558.1371507
Topological Polar Surface Area121 Ų
Heavy Atom Count37
Formal Charge0
Complexity879
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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