MedKoo Cat#: 571525 | Name: Atabecestat HCl

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Atabecestat, also known as JNJ-54861911, is a β-site amyloid presursor protein cleaving enzyme 1 (BACE1), an enzyme whose buildup is implicated in Alzheimer’s disease. JNJ-54861911 was found to inhibit BACE1 with approximately 2,600 nM affinity to 1 nM affinity.

Chemical Structure

Atabecestat HCl
Atabecestat HCl
CAS#Atabecestat HCl

Theoretical Analysis

MedKoo Cat#: 571525

Name: Atabecestat HCl

CAS#: Atabecestat HCl

Chemical Formula: C18H15ClFN5OS

Exact Mass: 0.0000

Molecular Weight: 403.86

Elemental Analysis: C, 53.53; H, 3.74; Cl, 8.78; F, 4.70; N, 17.34; O, 3.96; S, 7.94

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Synonym
Atabecestat HCl; Atabecestat hydrochloride; JNJ-54861911; JNJ54861911; JNJ 54861911; RSC-385896; RSC 385896; RSC385896; JNJ-54861911-AAA.
IUPAC/Chemical Name
(S)-N-(3-(2-amino-4-methyl-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide hydrochloride
InChi Key
JUWYQYLCONMVPW-FERBBOLQSA-N
InChi Code
InChI=1S/C18H14FN5OS.ClH/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15;/h2-8,10H,1H3,(H2,21,24)(H,23,25);1H/t18-;/m0./s1
SMILES Code
O=C(NC1=CC=C(F)C([C@@]2(C)N=C(N)SC=C2)=C1)C3=NC=C(C#N)C=C3.[H]Cl
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

Preparing Stock Solutions

The following data is based on the product molecular weight 403.86 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
1: Timmers M, Van Broeck B, Ramael S, Slemmon J, De Waepenaert K, Russu A, Bogert J, Stieltjes H, Shaw LM, Engelborghs S, Moechars D, Mercken M, Liu E, Sinha V, Kemp J, Van Nueten L, Tritsmans L, Streffer JR. Profiling the dynamics of CSF and plasma Aβ reduction after treatment with JNJ-54861911, a potent oral BACE inhibitor. Alzheimers Dement (N Y). 2016 Aug 24;2(3):202-212. doi: 10.1016/j.trci.2016.08.001. eCollection 2016 Sep. PubMed PMID: 29067308; PubMed Central PMCID: PMC5651349. 2: Timmers M, Sinha V, Darpo B, Smith B, Brown R, Xue H, Ferber G, Streffer J, Russu A, Tritsmans L, Solanki B, Bogert J, Van Nueten L, Salvadore G, Nandy P. Evaluating Potential QT Effects of JNJ-54861911, a BACE Inhibitor in Single- and Multiple-Ascending Dose Studies, and a Thorough QT Trial With Additional Retrospective Confirmation, Using Concentration-QTc Analysis. J Clin Pharmacol. 2018 Mar 5. doi: 10.1002/jcph.1087. [Epub ahead of print] PubMed PMID: 29505101. 3: Yan R. Stepping closer to treating Alzheimer's disease patients with BACE1 inhibitor drugs. Transl Neurodegener. 2016 Jul 14;5:13. doi: 10.1186/s40035-016-0061-5. eCollection 2016. Review. PubMed PMID: 27418961; PubMed Central PMCID: PMC4944430. 4: Timmers M, Barão S, Van Broeck B, Tesseur I, Slemmon J, De Waepenaert K, Bogert J, Shaw LM, Engelborghs S, Moechars D, Mercken M, Van Nueten L, Tritsmans L, de Strooper B, Streffer JR. BACE1 Dynamics Upon Inhibition with a BACE Inhibitor and Correlation to Downstream Alzheimer's Disease Markers in Elderly Healthy Participants. J Alzheimers Dis. 2017;56(4):1437-1449. doi: 10.3233/JAD-160829. PubMed PMID: 28157093; PubMed Central PMCID: PMC5325057.