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About This Item
Empirical Formula (Hill Notation):
C18H19NO2S2
CAS Number:
Molecular Weight:
345.48
MDL number:
NACRES:
NA.21
UNSPSC Code:
12352200
eCl@ss:
32160703
Assay:
≥98% (HPLC)
Form:
powder
Quality Segment
assay
≥98% (HPLC)
form
powder
color
white to beige
solubility
DMSO: 2 mg/mL, clear (Warmed)
storage temp.
2-8°C
SMILES string
S(CC2=C(C(=O)c3c(cccc3)C2=O)C)C(=S)N1CCCCC1
InChI
1S/C18H19NO2S2/c1-12-15(11-23-18(22)19-9-5-2-6-10-19)17(21)14-8-4-3-7-13(14)16(12)20/h3-4,7-8H,2,5-6,9-11H2,1H3
InChI key
STAFOGVMELKGRI-UHFFFAOYSA-N
Biochem/physiol Actions
Pyruvate kinase M2 (PKM2) inhibitor superior to shikonin.
Compound 3k (C3k) is a pyruvate kinase M2 (PKM2) inhibitor with 3-fold higher potency than shikonin (IC50 = 2.95 and 8.82 μM, respectively, by in vitro PKM2 LDH coupled assay). C3k exhibits potent cancer cell-selective antiproliferative activity in high PKM2-expressing cancer cultures (HCT116/HeLA/H1299 IC50 = 0.18/0.29/1.56 μM with C3k, 1.84/2.45/1.88 μM with shikonin) with much less cytotoxicity toward normal BEAS-2B human bronchial epithelial cells (IC50 = 18.46 μM; IC50 = 5.36 μM with shikonin).
Compound 3k (C3k) is a pyruvate kinase M2 (PKM2) inhibitor with 3-fold higher potency than shikonin (IC50 = 2.95 and 8.82 μM, respectively, by in vitro PKM2 LDH coupled assay). C3k exhibits potent cancer cell-selective antiproliferative activity in high PKM2-expressing cancer cultures (HCT116/HeLA/H1299 IC50 = 0.18/0.29/1.56 μM with C3k, 1.84/2.45/1.88 μM with shikonin) with much less cytotoxicity toward normal BEAS-2B human bronchial epithelial cells (IC50 = 18.46 μM; IC50 = 5.36 μM with shikonin).
Signal Word
Warning
Hazard Codes
Precautionary Statements
Hazard Classifications
Acute Tox. 4 Oral
Storage Class
11 - Combustible Solids
WGK
WGK 3
Flash Point (°F)
Not applicable
Flash Point (°C)
Not applicable
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