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Merck
CN

SML0838

PACMA 31

≥98% (HPLC)

Synonym(s):

N-(2,4-Dimethoxyphenyl)-N-(1-oxo-2-propyn-1-yl)-2-(2-thienyl)glycyl-glycine ethyl ester

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About This Item

Empirical Formula (Hill Notation):
C21H22N2O6S
CAS Number:
1401089-31-3
Molecular Weight:
430.47
NACRES:
NA.77
PubChem Substance ID:
329825605
UNSPSC Code:
12352200
MDL number:
MFCD26793891

Key Documents

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Product Name

PACMA 31, ≥98% (HPLC)

color

white to light brown

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)

SMILES string

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

InChI key

AHOOZADJPNUFOQ-UHFFFAOYSA-N

assay

≥98% (HPLC)

form

powder

solubility

DMSO: 10 mg/mL, clear (warmed)

storage temp.

room temp

Quality Level

100

Related Categories

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.
PACMA 31 is an orally bioavailable, selective inhibitor (IC50 = 10 μM) of protein disulfide isomerase (PDI).

pictograms

Skull and crossbones
GHS06

signalword

Danger

hcodes

H301

Hazard Classifications

Acute Tox. 3 Oral

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
0000477921
0000477921
0000269506
0000230405
0000230405

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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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