WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 206996
Description: H3B-6545 is an orally bioavailable, potent and selective small molecule modulator of wild-type and mutant Estrogen Receptor (ERα). reclinical data indicates H3B-6545 inhibits the growth of cell line and patient-derived xenograft models of wild-type and mutant ERα with improved activity over standard-of-care therapies.
MedKoo Cat#: 206996
Chemical Formula: C30H29F4N5O2
Exact Mass: 567.2257
Molecular Weight: 567.5886
Elemental Analysis: C, 63.48; H, 5.15; F, 13.39; N, 12.34; O, 5.64
Synonym: H3B-6545; H3B 6545; H3B6545;
IUPAC/Chemical Name: (E)-N,N-dimethyl-4-((2-((5-((Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide
InChi Key: JPFTZIJTXCHJNE-HMOQVRKWSA-N
InChi Code: InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24-
SMILES Code: FC1=NNC(C=C2)=C1C=C2/C(C3=CC=C(OCCNC/C=C/C(N(C)C)=O)N=C3)=C(CC(F)(F)F)/C4=CC=CC=C4
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 567.5886 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: Rioux N, Smith S, Korpal M, O'Shea M, Prajapati S, Zheng GZ, Warmuth M, Smith
PG. Nonclinical pharmacokinetics and in vitro metabolism of H3B-6545, a novel
selective ERα covalent antagonist (SERCA). Cancer Chemother Pharmacol. 2018 Nov
1. doi: 10.1007/s00280-018-3716-3. [Epub ahead of print] PubMed PMID: 30386887.