M2698 free base
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MedKoo CAT#: 407496

CAS#: 1379545-95-5 (free base)

Description: M2698, also known as MSC-2363318A, is a potent dual-inhibitor of p70S6K and Akt that affects tumor growth in mouse models of cancer and crosses the blood-brain barrier. M2698 was highly potent in vitro (IC50 1 nM for p70S6K, Akt1 and Akt3 inhibition; IC50 17 nM for pGSK3β indirect inhibition) and in vivo (IC50 15 nM for pS6 indirect inhibition), and relatively selective (only 6/264 kinases had an IC50 within 10-fold of p70S6K).

Chemical Structure

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M2698 free base
CAS# 1379545-95-5 (free base)
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 407496
Name: M2698 free base
CAS#: 1379545-95-5 (free base)
Chemical Formula: C21H19ClF3N5O
Exact Mass: 449.12
Molecular Weight: 449.862
Elemental Analysis: C, 56.07; H, 4.26; Cl, 7.88; F, 12.67; N, 15.57; O, 3.56

Price and Availability

Size Price Availability Quantity
200mg USD 2950 2 Weeks
500mg USD 4850 2 Weeks
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Related CAS #: 1379545-95-5 (free base)   M2698 HCl    

Synonym: M2698; M-2698; M 2698; MSC-2363318A; MSC 2363318A; MSC2363318A; rupitasertibum; rupitasertib

IUPAC/Chemical Name: (S)-4-((2-(azetidin-1-yl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)quinazoline-8-carboxamide

InChi Key: HXAUJHZZPCBFPN-QGZVFWFLSA-N

InChi Code: InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1

SMILES Code: O=C(C1=CC=CC2=C(N[C@@H](C3=CC=C(Cl)C(C(F)(F)F)=C3)CN4CCC4)N=CN=C12)N

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

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:

Product Data:
Product Data
Instruction:
View handling instruction
Biological target: M2698 (MSC2363318A) is an orally active, ATP competitive, selective p70S6K and Akt dual-inhibitor with IC50s of 1 nM for p70S6K, Akt1 and Akt3.
In vitro activity: In this study, the p70S6K/Akt dual inhibitor, M2698 (previously MSC2363318A), was characterized as a potential anti-cancer agent through examination of its pharmacokinetic, pharmacodynamic and metabolic properties, and anti-tumor activity. M2698 was highly potent in vitro (IC50 1 nM for p70S6K, Akt1 and Akt3 inhibition; IC50 17 nM for pGSK3β indirect inhibition) and in vivo (IC50 15 nM for pS6 indirect inhibition), and relatively selective (only 6/264 kinases had an IC50 within 10-fold of p70S6K). Reference: Am J Cancer Res. 2016 Mar 15;6(4):806-18. https://pubmed.ncbi.nlm.nih.gov/27186432/
In vivo activity: Through the screening of in-house proprietary kinase library, 4-benzylamino-quinazoline-8-carboxylic acid amide 1 stood out, with sub-micromolar p70S6k biochemical activity, as the starting point for a structurally enabled p70S6K/Akt dual inhibitor program that led to the discovery of M2698, a dual p70S6k/Akt inhibitor. M2698 is kinase selective, possesses favorable physical, chemical, and DMPK profiles, is orally available and well tolerated, and displayed tumor control in multiple in vivo studies of PAM pathway-driven tumors. Reference: J Med Chem. 2021 Oct 14;64(19):14603-14619. https://pubmed.ncbi.nlm.nih.gov/34596404/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 125.0 277.86

Preparing Stock Solutions

The following data is based on the product molecular weight 449.86 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: 1. Previs RA, Armaiz-Pena GN, Ivan C, Dalton HJ, Rupaimoole R, Hansen JM, Lyons Y, Huang J, Haemmerle M, Wagner MJ, Gharpure KM, Nagaraja AS, Filant J, McGuire MH, Noh K, Dorniak PL, Linesch SL, Mangala LS, Pradeep S, Wu SY, Sood AK. Role of YAP1 as a Marker of Sensitivity to Dual AKT and P70S6K Inhibition in Ovarian and Uterine Malignancies. J Natl Cancer Inst. 2017 Jul 1;109(7):djw296. doi: 10.1093/jnci/djw296. PMID: 28376174; PMCID: PMC6059189. 2. Machl A, Wilker EW, Tian H, Liu X, Schroeder P, Clark A, Huck BR. M2698 is a potent dual-inhibitor of p70S6K and Akt that affects tumor growth in mouse models of cancer and crosses the blood-brain barrier. Am J Cancer Res. 2016 Mar 15;6(4):806-18. PMID: 27186432; PMCID: PMC4859885. 3. DeSelm L, Huck B, Lan R, Neagu C, Potnick J, Xiao Y, Chen X, Jones R, Richardson TE, Heasley BH, Haxell T, Moore J, Tian H, Georgi K, Rohdich F, Sutton A, Johnson T, Mochalkin I, Jackson J, Lin J, Crowley L, Machl A, Clark A, Wilker E, Sherer B, Goutopoulos A. Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J Med Chem. 2021 Oct 14;64(19):14603-14619. doi: 10.1021/acs.jmedchem.1c01087. Epub 2021 Oct 1. PMID: 34596404.
In vitro protocol: 1. Previs RA, Armaiz-Pena GN, Ivan C, Dalton HJ, Rupaimoole R, Hansen JM, Lyons Y, Huang J, Haemmerle M, Wagner MJ, Gharpure KM, Nagaraja AS, Filant J, McGuire MH, Noh K, Dorniak PL, Linesch SL, Mangala LS, Pradeep S, Wu SY, Sood AK. Role of YAP1 as a Marker of Sensitivity to Dual AKT and P70S6K Inhibition in Ovarian and Uterine Malignancies. J Natl Cancer Inst. 2017 Jul 1;109(7):djw296. doi: 10.1093/jnci/djw296. PMID: 28376174; PMCID: PMC6059189. 2. Machl A, Wilker EW, Tian H, Liu X, Schroeder P, Clark A, Huck BR. M2698 is a potent dual-inhibitor of p70S6K and Akt that affects tumor growth in mouse models of cancer and crosses the blood-brain barrier. Am J Cancer Res. 2016 Mar 15;6(4):806-18. PMID: 27186432; PMCID: PMC4859885.
In vivo protocol: 1. DeSelm L, Huck B, Lan R, Neagu C, Potnick J, Xiao Y, Chen X, Jones R, Richardson TE, Heasley BH, Haxell T, Moore J, Tian H, Georgi K, Rohdich F, Sutton A, Johnson T, Mochalkin I, Jackson J, Lin J, Crowley L, Machl A, Clark A, Wilker E, Sherer B, Goutopoulos A. Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J Med Chem. 2021 Oct 14;64(19):14603-14619. doi: 10.1021/acs.jmedchem.1c01087. Epub 2021 Oct 1. PMID: 34596404. 2. Machl A, Wilker EW, Tian H, Liu X, Schroeder P, Clark A, Huck BR. M2698 is a potent dual-inhibitor of p70S6K and Akt that affects tumor growth in mouse models of cancer and crosses the blood-brain barrier. Am J Cancer Res. 2016 Mar 15;6(4):806-18. PMID: 27186432; PMCID: PMC4859885.

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