SML1096

TH588 hydrochloride

≥98% (HPLC)

• Synonym(s): N4-Cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine hydrochloride
• 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

Properties

• 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

Description

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.

Safety Information

• Storage Class Code: 11 - Combustible Solids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable