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Anti-TNBC agent-4

CAT: 0931-T208740-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T208740-01Size:10 mg
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CAS Number
3027501-51-2
Target
Apoptosis
Related Pathways
Apoptosis
Bioactivity
Anti-TNBC agent-4 (compound 7) exhibits strong inhibitory activity against various TNBC cells, with an IC50 range of 0.37 to 1.52 μM. It inhibits IKKβ-mediated phosphorylation of IκB and p65, and induces apoptosis in TNBC cells.
Smiles
C[C@]12[C@@]([C@@]3([C@](C(=C)C(=O)O3)(CC/C(/COC4=CC=C(C=C4)C5=CC(=S)SS5)=C\CC1)[H])[H])(O2)[H]
Molecular Formula
C24H24O4S3
Molecular Weight
472.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CAS Number3027501-51-2
PubChem CID178203292
IUPAC Name(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
Molecular FormulaC24H24O4S3
Molecular Weight472.6
XLogP4.3
Topological Polar Surface Area131
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity842
SMILES
C[C@@]12CC/C=C(\CC[C@@H]3[C@@H]([C@H]1O2)OC(=O)C3=C)/COC4=CC=C(C=C4)C5=CC(=S)SS5
InChI
InChI=1S/C24H24O4S3/c1-14-18-10-5-15(4-3-11-24(2)22(28-24)21(18)27-23(14)25)13-26-17-8-6-16(7-9-17)19-12-20(29)31-30-19/h4,6-9,12,18,21-22H,1,3,5,10-11,13H2,2H3/b15-4+/t18-,21-,22+,24+/m0/s1
InChIKey
YMBSYMMRLQHOJD-CTLHKQKNSA-N
Chemical Structure
2D Structure
2D structure of (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CAS: 3027501-51-2
CID: 178203292
Formula: C24H24O4S3
MW: 472.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.6
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass472.08367276
Monoisotopic Mass472.08367276
Topological Polar Surface Area131 Ų
Heavy Atom Count31
Formal Charge0
Complexity842
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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