TAE684
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MedKoo CAT#: 202045

CAS#: 761439-42-3

Description: TAE684, also known as NVP-TAE684, is a highly potent and selective small-molecule ALK inhibitor, which blocked the growth of ALCL-derived and ALK-dependent cell lines with IC(50) values between 2 and 10 nM . TAE684 is also a potent inhibitor of LRRK2 kinase activity (IC(50) of 7.8nM against wild-type LRRK2, 6.1nM against the G2019S mutant).


Chemical Structure

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TAE684
CAS# 761439-42-3

Theoretical Analysis

MedKoo Cat#: 202045
Name: TAE684
CAS#: 761439-42-3
Chemical Formula: C30H40ClN7O3S
Exact Mass: 613.26019
Molecular Weight: 614.2017
Elemental Analysis: C, 58.66; H, 6.56; Cl, 5.77; N, 15.96; O, 7.81; S, 5.22

Price and Availability

Size Price Availability Quantity
10.0mg USD 120.0 Ready to ship
25.0mg USD 190.0 Ready to ship
50.0mg USD 350.0 Ready to ship
100.0mg USD 450.0 Ready to ship
200.0mg USD 750.0 Ready to ship
500.0mg USD 1150.0 Ready to ship
1.0g USD 1650.0 2 Weeks
2.0g USD 2950.0 2 Weeks
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Synonym: TAE 684, TAE684, TAE-684, NVP-TAE 684, NVP-TAE684, NVP-TAE-684

IUPAC/Chemical Name: 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine

InChi Key: QQWUGDVOUVUTOY-UHFFFAOYSA-N

InChi Code: InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)

SMILES Code: CN1CCN(C2CCN(C3=CC=C(NC4=NC=C(Cl)C(NC5=CC=CC=C5S(=O)(C(C)C)=O)=N4)C(OC)=C3)CC2)CC1

Appearance: Pale yellow 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

Biological target: NVP-TAE 684 (TAE 684) is an ALK inhibitor which blocks the growth of ALCL-derived and ALK-dependent cell lines with IC50 values between 2 and 10 nM.
In vitro activity: As shown in Fig. 4 C and D, TAE684 induced G1 phase arrest in a time-dependent manner. After 72 h of treatment with TAE684 (25 nM), 72% of Karpas-299 cells were arrested in G1 phase compared with 26% of cells in G1 phase in DMSO-treated controls. The number of cells in S phase was reduced from 60% to 14% (Fig. 4 C and D). Collectively, these data suggest that TAE684 inhibits the growth of ALCL (anaplastic large-cell lymphomas) cells by both inhibiting the progression of cell cycle and induction of apoptosis. Reference: Proc Natl Acad Sci U S A. 2007 Feb 6;104(6):2025. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1765448/
In vivo activity: TAE684 was administered at 1, 3, and 10 mg/kg once daily by oral gavage to mice starting 72 h after Karpas-299 i.v. injection. After 2 weeks of treatment, a 100-fold reduction in bioluminescence signal was observed in the 3- and 10-mg/kg treatment groups. Although the compound was not efficacious at 1 mg/kg, after 4 weeks of treatment with TAE684 at 3 and 10 mg/kg, there was a significant (P = 0.005) delay in lymphoma development and 100- to 1,000-fold reduction in luminescence signal (Fig. 5 B–D). Reference: Proc Natl Acad Sci U S A. 2007 Feb 6;104(6):2025. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1765448/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 6.9 11.23
DMF 20.0 32.56
DMF:PBS (pH 7.2) (1:1) 0.5 0.81

Preparing Stock Solutions

The following data is based on the product molecular weight 614.2017 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. Galkin AV, Melnick JS, Kim S, Hood TL, Li N, Li L, Xia G, Steensma R, Chopiuk G, Jiang J, Wan Y, Ding P, Liu Y, Sun F, Schultz PG, Gray NS, Warmuth M. Identification of NVP-TAE684, a potent, selective, and efficacious inhibitor of NPM-ALK. Proc Natl Acad Sci U S A. 2007 Jan 2;104(1):270-5. doi: 10.1073/pnas.0609412103. Epub 2006 Dec 21. Proc Natl Acad Sci U S A. 2007 Feb 6;104(6):2025. PMID: 17185414; PMCID: PMC1765448.
In vitro protocol: 1. Galkin AV, Melnick JS, Kim S, Hood TL, Li N, Li L, Xia G, Steensma R, Chopiuk G, Jiang J, Wan Y, Ding P, Liu Y, Sun F, Schultz PG, Gray NS, Warmuth M. Identification of NVP-TAE684, a potent, selective, and efficacious inhibitor of NPM-ALK. Proc Natl Acad Sci U S A. 2007 Jan 2;104(1):270-5. doi: 10.1073/pnas.0609412103. Epub 2006 Dec 21. Proc Natl Acad Sci U S A. 2007 Feb 6;104(6):2025. PMID: 17185414; PMCID: PMC1765448.
In vivo protocol: 1. Galkin AV, Melnick JS, Kim S, Hood TL, Li N, Li L, Xia G, Steensma R, Chopiuk G, Jiang J, Wan Y, Ding P, Liu Y, Sun F, Schultz PG, Gray NS, Warmuth M. Identification of NVP-TAE684, a potent, selective, and efficacious inhibitor of NPM-ALK. Proc Natl Acad Sci U S A. 2007 Jan 2;104(1):270-5. doi: 10.1073/pnas.0609412103. Epub 2006 Dec 21. Proc Natl Acad Sci U S A. 2007 Feb 6;104(6):2025. PMID: 17185414; PMCID: PMC1765448.

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1: Zhang J, Deng X, Choi HG, Alessi DR, Gray NS. Characterization of TAE684 as a potent LRRK2 kinase inhibitor. Bioorg Med Chem Lett. 2012 Mar 1;22(5):1864-9. doi: 10.1016/j.bmcl.2012.01.084. Epub 2012 Jan 28. PubMed PMID: 22335897; PubMed Central PMCID: PMC3433743.

2: Schönherr C, Ruuth K, Yamazaki Y, Eriksson T, Christensen J, Palmer RH, Hallberg B. Activating ALK mutations found in neuroblastoma are inhibited by Crizotinib and NVP-TAE684. Biochem J. 2011 Dec 15;440(3):405-13. doi: 10.1042/BJ20101796. PubMed PMID: 21838707.

3: Galkin AV, Melnick JS, Kim S, Hood TL, Li N, Li L, Xia G, Steensma R, Chopiuk G, Jiang J, Wan Y, Ding P, Liu Y, Sun F, Schultz PG, Gray NS, Warmuth M. Identification of NVP-TAE684, a potent, selective, and efficacious inhibitor of NPM-ALK. Proc Natl Acad Sci U S A. 2007 Jan 2;104(1):270-5. Epub 2006 Dec 21. Erratum in: Proc Natl Acad Sci U S A. 2007 Feb 6;104(6):2025. PubMed PMID: 17185414; PubMed Central PMCID: PMC1765448.

TAE684

10.0mg / USD 120.0