TH588
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MedKoo CAT#: 406659

CAS#: 1609960-31-7 (free base)

Description: 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. Cancers have dysfunctional redox regulation resulting in reactive oxygen species production, damaging both DNA and free dNTPs. The MTH1 protein sanitizes oxidized dNTP pools to prevent incorporation of damaged bases during DNA replication. TH588 a first-in-class nudix hydrolase family inhibitor that potently and selectively engages and inhibits the MTH1 protein in cells. Protein co-crystal structures demonstrate that the inhibitor binds in the active site of MTH1.


Chemical Structure

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TH588
CAS# 1609960-31-7 (free base)

Theoretical Analysis

MedKoo Cat#: 406659
Name: TH588
CAS#: 1609960-31-7 (free base)
Chemical Formula: C13H12Cl2N4
Exact Mass: 294.04
Molecular Weight: 295.170
Elemental Analysis: C, 52.90; H, 4.10; Cl, 24.02; N, 18.98

Price and Availability

Size Price Availability Quantity
10mg USD 110 Ready to ship
25mg USD 200 Ready to ship
50mg USD 350 Ready to ship
100mg USD 650 Ready to ship
200mg USD 1150 Ready to ship
500mg USD 2450 2 Weeks
1g USD 3750 2 Weeks
2g USD 6450 2 Weeks
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Related CAS #: 1609960-31-7 (free base)   1640282-30-9 (HCl)  

Synonym: TH588; TH-588; TH 588.

IUPAC/Chemical Name: N4-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine

InChi Key: PNMYJIOQIAEYQL-UHFFFAOYSA-N

InChi Code: InChI=1S/C13H12Cl2N4/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)

SMILES Code: NC1=NC(C2=CC=CC(Cl)=C2Cl)=CC(NC3CC3)=N1

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO, not in water

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:         

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 295.17 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
In vitro protocol:
In vivo protocol:

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1: Saleh A, Gökturk C, Warpman-Berglund U, Helleday T, Granelli I. Development and validation of method for TH588 and TH287, potent MTH1 inhibitors and new anti-cancer agents, for pharmacokinetic studies in mice plasma. J Pharm Biomed Anal. 2015 Feb;104:1-11. doi: 10.1016/j.jpba.2014.11.009. Epub 2014 Nov 15. PubMed PMID: 25459754.