MedKoo Cat#: 128226 | Name: A5S

Description:

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

A5S is a MyD88 Inhibitor. A5S Alleviates Acute LungInjury with Favorable Drug-like Properties. A5S showed a high MyD88 binding ability and exerted an anti-inflammatory effect through the NF-κB/MAPK pathway. A5S had good stability and safety, showed the highest distribution concentration in the lungs, and exhibited good therapeutic effects on LPS-induced and sepsis-induced ALI mouse models. Most importantly, A5S showed advantages in PK properties, and was identified as a promising MyD88inhibitor with favorable drug-like properties, compared to the only approved MyD88 inhibitor, TJ-M2010-5.

Chemical Structure

A5S
A5S
CAS#N/A

Theoretical Analysis

MedKoo Cat#: 128226

Name: A5S

CAS#: N/A

Chemical Formula: C22H26BrN3O2

Exact Mass: 443.1208

Molecular Weight: 444.37

Elemental Analysis: C, 59.46; H, 5.90; Br, 17.98; N, 9.46; O, 7.20

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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Related CAS #
No Data
Synonym
A5S; A 5S; A-5S; A-5-S
IUPAC/Chemical Name
(S)-1-(4-((1H-indol-2-yl)methyl)piperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol
InChi Key
DBRPLQZOFYYYFY-FQEVSTJZSA-N
InChi Code
InChI=1S/C22H26BrN3O2/c23-18-5-7-21(8-6-18)28-16-20(27)15-26-11-9-25(10-12-26)14-19-13-17-3-1-2-4-22(17)24-19/h1-8,13,20,24,27H,9-12,14-16H2/t20-/m0/s1
SMILES Code
O[C@H](COC1=CC=C(Br)C=C1)CN(CC2)CCN2CC3=CC4=C(N3)C=CC=C4
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
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 444.37 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
Chen P, Zou Y, Wang X, Chen Z, Dong K, Yang J, Cui Y, Gu J, Wu X, Li X, Zhou Y, Guo M, Zheng Z, Chen Q, Zhu W, Wu D, Yin L, Chen L, Ouyang Q, Liang G, Tang Q. Discovery of Novel MyD88 Inhibitor A5S to Alleviate Acute Lung Injury with Favorable Drug-like Properties. J Med Chem. 2024 Dec 7. doi: 10.1021/acs.jmedchem.4c02401. Epub ahead of print. PMID: 39644263.