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

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

Technical Data

Appearance: Pale yellow solid powder

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

Certificate of Analysis: View CoA: current batch, Lot#CRB50114

QC Data: View QC data:  current batch, Lot#CRB50114

Safety Data Sheet (MSDS): View Material Safety Data Sheet (MSDS)

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).

Harmonized System Code: 293490

References

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.