BAY 6035 | CAS#2247890-13-5 | inhibitor

MedKoo Cat#: 584983 | Name: BAY6035

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Description:

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

BAY 6035 is a potent and selective SMYD3 inhibitor.

Chemical Structure

BAY6035

CAS#2247890-13-5 (S-isomer)

Theoretical Analysis

MedKoo Cat#: 584983

Name: BAY6035

CAS#: 2247890-13-5 (S-isomer)

Chemical Formula: C22H28N4O3

Exact Mass: 396.2161

Molecular Weight: 396.49

Elemental Analysis: C, 66.65; H, 7.12; N, 14.13; O, 12.11

Price and Availability

Size	Price	Availability
5mg	USD 350.00	2 Weeks
10mg	USD 600.00	2 Weeks
25mg	USD 1,050.00	2 Weeks

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Related CAS #

2283389-29-5 (R-isomer) 2247890-13-5 (S-isomer)

Synonym

BAY 6035; BAY6035; BAY-6035

IUPAC/Chemical Name

(2S)-1-(3-Azabicyclo[3.1.0]hex-3-ylcarbonyl)-N-(2-cyclopropylethyl)-2,3,4,5-tetrahydro-2-methyl-4-oxo-1H-1,5-benzodiazepine-7-carboxamide

InChi Key

CKFRXCBNKKOFGO-IGEOTXOUSA-N

InChi Code

InChI=1S/C22H28N4O3/c1-13-8-20(27)24-18-10-15(21(28)23-7-6-14-2-3-14)4-5-19(18)26(13)22(29)25-11-16-9-17(16)12-25/h4-5,10,13-14,16-17H,2-3,6-9,11-12H2,1H3,(H,23,28)(H,24,27)/t13-,16?,17?/m0/s1

SMILES Code

O=C(C1=CC=C(N(C(N2CC3CC3C2)=O)[C@@H](C)CC(N4)=O)C4=C1)NCCC5CC5

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

Product Data

Product Data

Instruction

View handling instruction

Biological target:

BAY-6035 is a SMYD3 inhibitor.

In vitro activity:

BAY-6035 specifically inhibited the methylation of MAP3K2 by SMYD3 in a cellular mechanistic assay with an IC50 <100 nM. Reference: SLAS Discov. 2021 Jun 21:24725552211019409. https://journals.sagepub.com/doi/10.1177/24725552211019409?url_ver=Z39.88-2003&rfr_id=ori:rid:crossref.org&rfr_dat=cr_pub%20%200pubmed

In vivo activity:

TBD

	Solvent	mg/mL	mM
Solubility
	DMSO	39.7	100.00
	Ethanol	39.7	100.00

Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 396.49 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

Formulation protocol:

1. Gradl S, Steuber H, Weiske J, Szewczyk MM, Schmees N, Siegel S, Stoeckigt D, Christ CD, Li F, Organ S, Abbey M, Kennedy S, Chau I, Trush V, Barsyte-Lovejoy D, Brown PJ, Vedadi M, Arrowsmith C, Husemann M, Badock V, Bauser M, Haegebarth A, Hartung IV, Stresemann C. Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening. SLAS Discov. 2021 Jun 21:24725552211019409. doi: 10.1177/24725552211019409. Epub ahead of print. PMID: 34154424.

In vitro protocol:

In vivo protocol:

TBD