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SML1096

Sigma-Aldrich

TH588 hydrochloride

≥98% (HPLC)

Synonym(s):

N4-Cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine hydrochloride

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About This Item

Empirical Formula (Hill Notation):
C13H12Cl2N4 · HCl
CAS Number:
1609960-31-7
Molecular Weight:
331.63
UNSPSC Code:
12352200
PubChem Substance ID:
329825473
NACRES:
NA.77

Quality Level

100

Assay

≥98% (HPLC)

form

powder

color

white to light brown

solubility

DMSO: 5 mg/mL, clear (warmed)

storage temp.

2-8°C

SMILES string

ClC1=CC=CC(C2=NC(N)=NC(NC3CC3)=C2)=C1Cl.Cl

InChI

1S/C13H12Cl2N4.ClH/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10;/h1-3,6-7H,4-5H2,(H3,16,17,18,19);1H

InChI key

FBHMEHNWFXCSKE-UHFFFAOYSA-N

Biochem/physiol Actions

TH588 is a potent inhibitor of human 7,8-Dihydro-8-oxoguaninetriphosphatase MTH1 (NUDT1) with an IC50 value of 5 nM and good metabolic stability. MTH1 hydrolyzes oxidized purine nucleoside triphosphates that might otherwise be incorporated into DNA/RNA and contribute to DNA damage. MTH1 removal of oxidized nucleotides that result from increased levels of reactive oxygen species (ROS) in fast-proliferating cancer cells helps protect cancer cells from proliferative stress and prevent cancer cell death. TH588 is considered a new target for cancer therapy. TH588 is highly selective towards MTH1, with no relevant inhibition of other members of the nudix protein family or a panel of 87 enzymes, GPCRs, kinases, ion channels and transporter. TH588 has been shown to selectively kill a variety of cancer cell lines and with in vivo activity shown for TH588 in SW480 colorectal and MCF7 breast tumour xenografts.

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Certificates of Analysis (COA)

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Govindi J Samaranayake et al.
Molecular cancer therapeutics, 19(2), 432-446 (2019-11-21)
Investigations into the human 8-oxodGTPase, MutT Homolog 1 (MTH1), have risen sharply since the first-in-class MTH1 inhibitors were reported to be highly tumoricidal. However, MTH1 as a cancer therapeutic target is currently controversial because subsequently developed inhibitors did not exhibit

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