BAY6035
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MedKoo CAT#: 584983

CAS#: 2247890-13-5

Description: BAY 6035 is a potent and selective SMYD3 inhibitor.


Chemical Structure

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BAY6035
CAS# 2247890-13-5

Theoretical Analysis

MedKoo Cat#: 584983
Name: BAY6035
CAS#: 2247890-13-5
Chemical Formula: C22H28N4O3
Exact Mass: 396.22
Molecular Weight: 396.491
Elemental Analysis: C, 66.65; H, 7.12; N, 14.13; O, 12.11

Price and Availability

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5mg USD 265
25mg USD 850
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Related CAS #: 2283389-29-5 (R-isomer)   2247890-13-5    

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:
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

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 39.7 100.00
Ethanol 39.7 100.00

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.

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
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: 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 vivo protocol: TBD

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