WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H408186
CAS#: 1640282-44-5 (M-atropisomer)
Description: Zunsemetinib M-atropisomer is the inactive isomer of Zunsemetinib. Zunsemetinib, also known as ATI-450 and CDD450, is the P-atropisomer and is a potent MK2 Inhibitor. ATI-450 binds with high affinity to the interface of the p38MAPK-MK2 complex and selectively inhibits p38MAPK-catalysed phosphorylation of MK2 which stabilises the inactive conformation of MK2, and subsequently reduces inflammatory cytokine levels. ATI-450 specifically blocks the downstream MK2-mediated inflammatory drive on the p38 pathway and may therefore avoid the tachyphylaxis associated with p38 inhibitors. Note CAS#1640282-42-3 is the active P-atropisomer. CAS# 1640282-44-5 is the inactive M-astropisomer.
Hodoodo Cat#: H408186
Name: Zunsemetinib M-atropisomer
CAS#: 1640282-44-5 (M-atropisomer)
Chemical Formula: C25H22ClF2N5O3
Exact Mass: 513.1379
Molecular Weight: 513.9298
Elemental Analysis: C, 58.43; H, 4.31; Cl, 6.90; F, 7.39; N, 13.63; O, 9.34
Related CAS #: 1639791-42-6 (racemate) 1640282-42-3 (P-atropisomer) 1640282-44-5 (M-atropisomer)
Synonym: Zunsemetinib M-atropisomer; (M)-ATI-450; ATI-450 M-atropisomer; ATI-450; ATI450; ATI 450; CDD-450 M-atropisomer ; CDD 450; CDD450;
IUPAC/Chemical Name: [1(2H),4′-Bipyridin]-2-one, 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-2′-[2-(1-hydroxy-1-methylethyl)-4-pyrimidinyl]-5′,6-dimethyl-, (2′R)-
InChi Key: FQPQMJULRZINPV-UHFFFAOYSA-N
InChi Code: InChI=1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3
SMILES Code: O=C1C(Cl)=C(OCC2=NC=C(F)C=C2F)C=C(C)N1C3=CC(C4=NC(C(C)(O)C)=NC=C4)=NC=C3C
Appearance: To be determined
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: To be determined
Shelf Life: >2 years if stored properly
Drug Formulation: To be determined
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
The following data is based on the product molecular weight 513.9298 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.
| 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 |
1: Grierson PM, Dodhiawala PB, Cheng Y, Chen TH, Khawar IA, Wei Q, Zhang D, Li L, Herndon J, Monahan JB, Ruzinova MB, Lim KH. The MK2/Hsp27 axis is a major survival mechanism for pancreatic ductal adenocarcinoma under genotoxic stress. Sci Transl Med. 2021 Dec;13(622):eabb5445. doi: 10.1126/scitranslmed.abb5445. Epub 2021 Dec 1. PMID: 34851698; PMCID: PMC9475471.
2: Gordon D, Hellriegel ET, Hope HR, Burt D, Monahan JB. Safety, Tolerability, Pharmacokinetics, and Pharmacodynamics of the MK2 Inhibitor ATI-450 in Healthy Subjects: A Placebo-Controlled, Randomized Phase 1 Study. Clin Pharmacol. 2021 Jun 10;13:123-134. doi: 10.2147/CPAA.S305308. PMID: 34140814; PMCID: PMC8203602.
