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MedKoo Cat#: 565126 | Name: SMU127
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Description:

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

SMU127 is an agonist of the toll-like receptor 1/2 (TLR1/2) heterodimer. SMU127 stimulates NF-κB activation and TNF-α secretion in human macrophages and monocytes. In vivo experiments show that SMU127 inhibits breast cancer growth in BABL/c mice, demonstrating for the first time that a small-molecule TLR1 and TLR2 agonist can inhibit breast cancer in vivo.

Chemical Structure

SMU127
SMU127
CAS#903864-87-9

Theoretical Analysis

MedKoo Cat#: 565126

Name: SMU127

CAS#: 903864-87-9

Chemical Formula: C16H23N3O3S

Exact Mass: 337.1460

Molecular Weight: 337.44

Elemental Analysis: C, 56.95; H, 6.87; N, 12.45; O, 14.22; S, 9.50

Price and Availability

Size Price Availability Quantity
1mg USD 400.00 2 Weeks
5mg USD 950.00 2 Weeks
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Related CAS #
No Data
Synonym
ZINC666243; ZINC-666243; ZINC 666243; SMU127; SMU-127; SMU 127
IUPAC/Chemical Name
Ethyl 2-(4-methylpiperazine-1-carboxamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
InChi Key
GPHILACXNMTZEE-UHFFFAOYSA-N
InChi Code
InChI=1S/C16H23N3O3S/c1-3-22-15(20)13-11-5-4-6-12(11)23-14(13)17-16(21)19-9-7-18(2)8-10-19/h3-10H2,1-2H3,(H,17,21)
SMILES Code
O=C(C1=C(NC(N2CCN(C)CC2)=O)SC3=C1CCC3)OCC
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
>3 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:
SMU127 induces NF-κB signaling in cells expressing human TLR2 (EC50 = 0.55 µM) but not cells expressing human TLR3, -4, -5, -7, or -8 when used at concentrations ranging from 0.1 to 100 µM.
In vitro activity:
SMU127 stimulates NF-κB activation and promotes TNFα secretion in human macrophages and mononuclear cells. Reference: Chem Commun (Camb). 2018 Oct 9;54(81):11411-11414. https://pubmed.ncbi.nlm.nih.gov/30246199/
In vivo activity:
SMU127 has potential in breast cancer treatment. In BABL/c mice, SMU127 could inibited the growth of breast cancer tumors. Reference: Chem Commun (Camb). 2018 Oct 9;54(81):11411-11414. https://pubmed.ncbi.nlm.nih.gov/30246199/
Solvent mg/mL mM comments
Solubility
DMF 1.0 2.96
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 337.44 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. Chen Z , Cen X , Yang J , Tang X , Cui K , Cheng K . Structure-based discovery of a specific TLR1-TLR2 small molecule agonist from the ZINC drug library database. Chem Commun (Camb). 2018 Oct 9;54(81):11411-11414. doi: 10.1039/c8cc06618c. PMID: 30246199.
In vitro protocol:
1. Chen Z , Cen X , Yang J , Tang X , Cui K , Cheng K . Structure-based discovery of a specific TLR1-TLR2 small molecule agonist from the ZINC drug library database. Chem Commun (Camb). 2018 Oct 9;54(81):11411-11414. doi: 10.1039/c8cc06618c. PMID: 30246199.
In vivo protocol:
1. Chen Z , Cen X , Yang J , Tang X , Cui K , Cheng K . Structure-based discovery of a specific TLR1-TLR2 small molecule agonist from the ZINC drug library database. Chem Commun (Camb). 2018 Oct 9;54(81):11411-11414. doi: 10.1039/c8cc06618c. PMID: 30246199.
1: Chen Z, Cen X, Yang J, Tang X, Cui K, Cheng K. Structure-based discovery of a specific TLR1-TLR2 small molecule agonist from the ZINC drug library database. Chem Commun (Camb). 2018 Oct 9;54(81):11411-11414. doi: 10.1039/c8cc06618c. PubMed PMID: 30246199. 2: Galvão LC, Miller JH, Kajfasz JK, Scott-Anne K, Freires IA, Franco GC, Abranches J, Rosalen PL, Lemos JA. Transcriptional and Phenotypic Characterization of Novel Spx-Regulated Genes in Streptococcus mutans. PLoS One. 2015 Apr 23;10(4):e0124969. doi: 10.1371/journal.pone.0124969. PMID: 25905865; PMCID: PMC4408037.