MedKoo Cat#: 593168 | Name: SMTIN-C10

Description:

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

SMTIN-C10 is a TRAP1 allosteric modulator. SMTIN-C10 interacts with the E115 residue in the N-terminal domain through the TPP moiety and subsequently induces structural transition of TRAP1 to a tightly packed closed form.

Chemical Structure

SMTIN-C10
SMTIN-C10
CAS#unknown

Theoretical Analysis

MedKoo Cat#: 593168

Name: SMTIN-C10

CAS#: unknown

Chemical Formula: C40H42BrIN5O2PS

Exact Mass: 893.1025

Molecular Weight: 894.65

Elemental Analysis: C, 53.70; H, 4.73; Br, 8.93; I, 14.18; N, 7.83; O, 3.58; P, 3.46; S, 3.58

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
SMTIN-C10; SMTINC10; SMTIN C10
IUPAC/Chemical Name
(10-(6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)decyl)triphenylphosphonium bromide
InChi Key
RZFNIEFXPGSAIC-UHFFFAOYSA-M
InChi Code
InChI=1S/C40H42IN5O2PS.BrH/c41-33-26-34-35(48-29-47-34)27-36(33)50-40-45-37-38(42)43-28-44-39(37)46(40)24-16-5-3-1-2-4-6-17-25-49(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;/h7-15,18-23,26-28H,1-6,16-17,24-25,29H2,(H2,42,43,44);1H/q+1;/p-1
SMILES Code
NC1=NC=NC2=C1N=C(N2CCCCCCCCCC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)SC6=CC7=C(C=C6I)OCO7.[Br-]
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

Preparing Stock Solutions

The following data is based on the product molecular weight 894.65 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: Hu S, Ferraro M, Thomas AP, Chung JM, Yoon NG, Seol JH, Kim S, Kim HU, An MY, Ok H, Jung HS, Ryu JH, Colombo G, Kang BH. Dual Binding to Orthosteric and Allosteric Sites Enhances the Anticancer Activity of a TRAP1-Targeting Drug. J Med Chem. 2020 Mar 2. doi: 10.1021/acs.jmedchem.9b01420. [Epub ahead of print] PubMed PMID: 32068404.