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SML0838

Sigma-Aldrich

PACMA 31

≥98% (HPLC)

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Synonym(s):
N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycyl-glycine ethyl ester
Empirical Formula (Hill Notation):
C21H22N2O6S
CAS Number:
1401089-31-3
Molecular Weight:
430.47
MDL number:
MFCD26793891
UNSPSC Code:
12352200
PubChem Substance ID:
329825605
NACRES:
NA.77

Quality Level

100

Assay

≥98% (HPLC)

form

powder

color

white to light brown

solubility

DMSO: 10 mg/mL, clear (warmed)

storage temp.

room temp

SMILES string

C#CC(N(C(C1=CC=CS1)C(NCC(OCC)=O)=O)C2=CC=C(OC)C=C2OC)=O

InChI

1S/C21H22N2O6S/c1-5-18(24)23(15-10-9-14(27-3)12-16(15)28-4)20(17-8-7-11-30-17)21(26)22-13-19(25)29-6-2/h1,7-12,20H,6,13H2,2-4H3,(H,22,26)

InChI key

AHOOZADJPNUFOQ-UHFFFAOYSA-N

Biochem/physiol Actions

Both in vivo and in vitro studies reveal that PACMA 31 possesses anti-tumor function, especially observed in ovarian cancer.
PACMA 31 is an orally bioavailable, selective inhibitor (IC50 = 10 μM) of protein disulfide isomerase (PDI), an endoplasmic reticulum protein that regulates oxidative protein folding by catalyzing the breakage and reformation of disulfide bonds. PDI is upregulated in ovarian, and several other cancers. PACMA 31 dose dependently inhibits proliferation of OVCAR-8 in culture and in a tumor xenograft model.

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H301

Hazard Classifications

Acute Tox. 3 Oral

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Certificates of Analysis (COA)

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Synthesis and Experimental Validation of New PDI Inhibitors with Antiproliferative Activity
Badolato M, et al.
Journal of Chemistry, 2017, 1-10 (2017)

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