H3B-6545
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MedKoo CAT#: 206996

CAS#: 2052130-80-8

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.


Chemical Structure

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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: 567.5886
Elemental Analysis: C, 63.48; H, 5.15; F, 13.39; N, 12.34; O, 5.64

Price and Availability

Size Price Availability Quantity
5.0mg USD 350.0 2 Weeks
10.0mg USD 600.0 2 Weeks
50.0mg USD 2050.0 2 Weeks
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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

Preparing Stock Solutions

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.

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

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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.