MedKoo Cat#: 563792 | Name: BAY-850 free base

Description:

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

BAY-850 is a chemical probe for the ATAD2A bromodomain which displaces acetylated H4 peptide from the ATAD2 bromodomain with an IC50 value of 20 nM (HTRF). MST and BROMOscan measurements indicate a Kd of 84.9 nM and 120 nM, respectively. BAY-850 displays exquisite selectivity over all other bromodomains (no hits in BROMOscan at 10 µM) and displaces full-length ATAD2 from chromatin in live cells at a concentration of 1 µM as determined by FRAP. To avoid potential unspecific off-target effects concentrations of ≥ 5 µM are not recommended. (http://www.thesgc.org/chemical-probes/BAY-850)

Chemical Structure

BAY-850 free base
BAY-850 free base
CAS#2099142-76-2 (free base)

Theoretical Analysis

MedKoo Cat#: 563792

Name: BAY-850 free base

CAS#: 2099142-76-2 (free base)

Chemical Formula: C38H44ClN5O3

Exact Mass: 653.3133

Molecular Weight: 654.25

Elemental Analysis: C, 69.76; H, 6.78; Cl, 5.42; N, 10.70; O, 7.34

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 #
2099142-77-3 (isomer),2099142-76-2 (free base) 2561471-14-3 (HCl)
Synonym
BAY-850; BAY850; BAY 850
IUPAC/Chemical Name
N-[(2R)-1-[(4-Aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-({[(1R)-1-(4-methylphenyl)ethyl]amino}methyl)-2-furyl]benzamide
InChi Key
BSISGUIVBKDTQO-JLXKDNNHSA-N
InChi Code
InChI=1S/C38H44ClN5O3/c1-24-4-10-28(11-5-24)25(2)42-23-32-16-17-36(47-32)34-19-33(35(39)20-37(34)46-3)38(45)44-31(18-26-6-8-27(21-40)9-7-26)22-43-30-14-12-29(41)13-15-30/h4-11,16-17,19-20,25,29-31,42-43H,12-15,18,22-23,41H2,1-3H3,(H,44,45)/t25-,29?,30?,31-/m1/s1
SMILES Code
O=C(N[C@H](CC1=CC=C(C#N)C=C1)CNC2CCC(N)CC2)C3=CC(C4=CC=C(CN[C@@H](C5=CC=C(C)C=C5)C)O4)=C(OC)C=C3Cl
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 654.25 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: Fernández-Montalván AE, Berger M, Kuropka B, Koo SJ, Badock V, Weiske J, Puetter V, Holton SJ, Stöckigt D, Ter Laak A, Centrella PA, Clark MA, Dumelin CE, Sigel EA, Soutter HH, Troast DM, Zhang Y, Cuozzo JW, Keefe AD, Roche D, Rodeschini V, Chaikuad A, Díaz-Sáez L, Bennett JM, Fedorov O, Huber KVM, Hübner J, Weinmann H, Hartung IV, Gorjánácz M. Isoform-Selective ATAD2 Chemical Probe with Novel Chemical Structure and Unusual Mode of Action. ACS Chem Biol. 2017 Nov 17;12(11):2730-2736. doi: 10.1021/acschembio.7b00708. Epub 2017 Oct 24. PubMed PMID: 29043777.