WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 462168
Description: JS230 is a Trifunctional Molecular System “Programmed” to Block Epidermal Growth Factor Receptor Tyrosine Kinase, Induce High Levels of DNA Damage, and Inhibit the DNA Repair Enzyme (Poly(ADP-ribose) Polymerase) in Prostate Cancer Cells.
MedKoo Cat#: 462168
Chemical Formula: C45H45BrFN11O6S
Exact Mass: 965.2442
Molecular Weight: 966.8884
Elemental Analysis: C, 55.90; H, 4.69; Br, 8.26; F, 1.96; N, 15.94; O, 9.93; S, 3.32
This product is not in stock, which may be available by custom synthesis.
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Synonym: JS230; JS-230; JS 230;
IUPAC/Chemical Name: 2-((4-((3-bromophenyl)amino)quinazolin-6-yl)(methyl)amino)ethyl 2-(1-(4-(4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-4-oxobutyl)-1H-1,2,3-triazol-4-yl)ethane-1-sulfonate
InChi Key: HDBSHKDWWYJNGT-UHFFFAOYSA-N
InChi Code: InChI=1S/C45H45BrFN11O6S/c1-55(34-12-14-40-38(27-34)43(49-29-48-40)50-32-7-4-6-31(46)26-32)21-22-64-65(62,63)23-15-33-28-58(54-51-33)16-5-10-42(59)56-17-19-57(20-18-56)45(61)37-24-30(11-13-39(37)47)25-41-35-8-2-3-9-36(35)44(60)53-52-41/h2-4,6-9,11-14,24,26-29H,5,10,15-23,25H2,1H3,(H,53,60)(H,48,49,50)
SMILES Code: BrC1=CC=CC(NC2=NC=NC3=C2C=C(N(C)CCOS(CCC4=CN(CCCC(N5CCN(C(C6=C(F)C=CC(CC(C7=C8C=CC=C7)=NNC8=O)=C6)=O)CC5)=O)N=N4)(=O)=O)C=C3)=C1
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
The following data is based on the product molecular weight 966.8884 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.
|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: Schmitt J, Huang S, Goodfellow E, Williams C, Jean-Claude BJ. Design and Synthesis of a Trifunctional Molecular System "Programmed" to Block Epidermal Growth Factor Receptor Tyrosine Kinase, Induce High Levels of DNA Damage, and Inhibit the DNA Repair Enzyme (Poly(ADP-ribose) Polymerase) in Prostate Cancer Cells [published online ahead of print, 2020 Jun 2]. J Med Chem. 2020;10.1021/acs.jmedchem.9b02008. doi:10.1021/acs.jmedchem.9b02008