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MedKoo Cat#: 130559 | Name: P-SS66C-CBI-TMI

Description:

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

P-SS66C-CBI-TMI is a novel, bioreductive prodrug to Harness thiol/disulfide oxidoreductase, targeting the thioredoxin system, showing multiple-fold improvements of antiproliferative activities against 140 cancer cell lines.

Chemical Structure

P-SS66C-CBI-TMI
P-SS66C-CBI-TMI
CAS#P-SS66C-CBI-TMI

Theoretical Analysis

MedKoo Cat#: 130559

Name: P-SS66C-CBI-TMI

CAS#: P-SS66C-CBI-TMI

Chemical Formula: C41H47ClN6O8S2

Exact Mass: 850.2585

Molecular Weight: 851.43

Elemental Analysis: C, 57.84; H, 5.56; Cl, 4.16; N, 9.87; O, 15.03; S, 7.53

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 #
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Synonym
P SS66C CBI TMI, P-SS66C CBI-TMI, PSS66C CBI TMI
IUPAC/Chemical Name
(S)-1-(Chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydro-1H-benzo[e]indol-5-yl (4as,8ar)-4-(4-(4-methylpiperazin-1-yl)-4-oxobutanoyl)hexahydro-[1,2]dithiino[4,5-b]pyrazine-1(2H)-carboxylate
InChi Key
VWOWURATWAPTDI-NSQROVRMSA-N
InChi Code
InChI=1S/C41H47ClN6O8S2/c1-44-11-13-45(14-12-44)34(49)9-10-35(50)46-15-16-47(31-23-58-57-22-30(31)46)41(52)56-32-19-29-36(27-8-6-5-7-26(27)32)25(20-42)21-48(29)40(51)28-17-24-18-33(53-2)38(54-3)39(55-4)37(24)43-28/h5-8,17-19,25,30-31,43H,9-16,20-23H2,1-4H3/t25-,30-,31+/m1/s1
SMILES Code
O=C(N1[C@](CSSC2)([H])[C@]2([H])N(C(CCC(N3CCN(C)CC3)=O)=O)CC1)OC4=CC5=C(C6=CC=CC=C64)[C@H](CCl)CN5C(C(N7)=CC8=C7C(OC)=C(OC)C(OC)=C8)=O
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 851.43 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. Felber JG, Kitowski A, Zeisel L, Maier MS, Heise C, Thorn-Seshold J, Thorn-Seshold O. Cyclic Dichalcogenides Extend the Reach of Bioreductive Prodrugs to Harness Thiol/Disulfide Oxidoreductases: Applications to seco-Duocarmycins Targeting the Thioredoxin System. ACS Cent Sci. 2023 Mar 28;9(4):763-776. doi: 10.1021/acscentsci.2c01465. PMID: 37122469; PMCID: PMC10141580.