MedKoo Cat#: 206996 | Name: H3B-6545
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Description:

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

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.

Chemical Structure

H3B-6545
H3B-6545
CAS#2052130-80-8

Theoretical Analysis

MedKoo Cat#: 206996

Name: H3B-6545

CAS#: 2052130-80-8

Chemical Formula: C30H29F4N5O2

Exact Mass: 567.2257

Molecular Weight: 567.59

Elemental Analysis: C, 63.48; H, 5.15; F, 13.39; N, 12.34; O, 5.64

Price and Availability

Size Price Availability Quantity
5mg USD 450.00 2 Weeks
10mg USD 750.00 2 Weeks
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Related CAS #
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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
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 567.59 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: 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.