SML1096
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:
Molecular Weight:
331.63
UNSPSC Code:
12352200
PubChem Substance ID:
NACRES:
NA.77
Assay:
≥98% (HPLC)
Form:
powder
Quality Segment
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.
TH588 is a potent inhibitor of human 7,8-Dihydro-8-oxoguaninetriphosphatase MTH1 (NUDT1).
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
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