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MedKoo Cat#: 408059 | Name: BAY-985
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Description:

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

BAY-985 is a dual inhibitor of TANK-binding kinase 1 (TBK1) and IκB kinase ε (IKKε; IC50 = 2 nM for both). It is selective for TBK1 and IKKε over FLT3, RSK4, DRAK1, and ULK1 (IC50s = 123, 276, 311, and 7,390 nM, respectively). BAY-985 inhibits phosphorylation of interferon regulatory factor 3 (IRF3) in MDA-MB-231 cells expressing mouse IRF3 (IC50 = 74 nM). It inhibits the proliferation of SK-MEL-2 cells in vitro (IC50 = 900 nM) and reduces tumor weight in an SK-MEL-2 mouse xenograft model when administered at a dose of 200 mg/kg.

Chemical Structure

BAY-985
BAY-985
CAS#2409479-29-2 (R-isomer)

Theoretical Analysis

MedKoo Cat#: 408059

Name: BAY-985

CAS#: 2409479-29-2 (R-isomer)

Chemical Formula: C27H30F3N9O

Exact Mass: 553.2525

Molecular Weight: 553.59

Elemental Analysis: C, 58.58; H, 5.46; F, 10.30; N, 22.77; O, 2.89

Price and Availability

Size Price Availability Quantity
10mg USD 350.00 2 Weeks
25mg USD 650.00 2 Weeks
50mg USD 950.00 2 Weeks
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Related CAS #
2101925-20-4 (racemic) 2409479-29-2 (R-isomer)
Synonym
BAY-985; BAY 985; BAY985;
IUPAC/Chemical Name
1-(4-{(1R)-1-[2-({6-[6-(Dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl}amino)pyridin-4-yl]ethyl}piperazin-1-yl)-3,3,3-trifluoropropan-1-one
InChi Key
HZRJHVDNTDBTOZ-QGZVFWFLSA-N
InChi Code
InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H2,31,34,35,36)/t17-/m1/s1
SMILES Code
O=C(N1CCN([C@@H](C2=CC(NC3=NC4=CC=C(C5=NC=NC(N(C)C)=C5)C=C4N3)=NC=C2)C)CC1)CC(F)(F)F
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
The serine/threonine kinase TBK1 (TANK-binding kinase 1) and its homologue IKKε are noncanonical members of the inhibitor of the nuclear factor κB (IκB) kinase family. These kinases play important roles in multiple cellular pathways and, in particular, in inflammation.
Product Data
Product Data
Instruction
View handling instruction
Biological target:
BAY-985 is a dual inhibitor of TBK1 and IKKε with IC50s of 2/30 and 2 nM for TBK1 (low/high ATP) and IKKε, respectively.
In vitro activity:
BAY-985 inhibited the cellular phosphorylation of interferon regulatory factor 3 and displayed antiproliferative efficacy in the melanoma cell line SK-MEL-2. Reference: J Med Chem. 2020 Jan 23;63(2):601-612. https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01460
In vivo activity:
BAY-985 showed only weak antitumor activity in the SK-MEL-2 human melanoma xenograft model. Reference: J Med Chem. 2020 Jan 23;63(2):601-612. https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01460
Solvent mg/mL mM
Solubility
DMF 30.0 54.19
DMF:PBS (pH 7.2) (1:2) 0.3 0.54
DMSO 75.0 135.48
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 553.59 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
Formulation protocol:
1. Lefranc J, Schulze VK, Hillig RC, Briem H, Prinz F, Mengel A, Heinrich T, Balint J, Rengachari S, Irlbacher H, Stöckigt D, Bömer U, Bader B, Gradl SN, Nising CF, von Nussbaum F, Mumberg D, Panne D, Wengner AM. Discovery of BAY-985, a Highly Selective TBK1/IKKε Inhibitor. J Med Chem. 2020 Jan 23;63(2):601-612. doi: 10.1021/acs.jmedchem.9b01460. Epub 2020 Jan 10. PMID: 31859507.
In vitro protocol:
1. Lefranc J, Schulze VK, Hillig RC, Briem H, Prinz F, Mengel A, Heinrich T, Balint J, Rengachari S, Irlbacher H, Stöckigt D, Bömer U, Bader B, Gradl SN, Nising CF, von Nussbaum F, Mumberg D, Panne D, Wengner AM. Discovery of BAY-985, a Highly Selective TBK1/IKKε Inhibitor. J Med Chem. 2020 Jan 23;63(2):601-612. doi: 10.1021/acs.jmedchem.9b01460. Epub 2020 Jan 10. PMID: 31859507.
In vivo protocol:
1. Lefranc J, Schulze VK, Hillig RC, Briem H, Prinz F, Mengel A, Heinrich T, Balint J, Rengachari S, Irlbacher H, Stöckigt D, Bömer U, Bader B, Gradl SN, Nising CF, von Nussbaum F, Mumberg D, Panne D, Wengner AM. Discovery of BAY-985, a Highly Selective TBK1/IKKε Inhibitor. J Med Chem. 2020 Jan 23;63(2):601-612. doi: 10.1021/acs.jmedchem.9b01460. Epub 2020 Jan 10. PMID: 31859507.
1: Lefranc J, Schulze VK, Hillig RC, Briem H, Prinz F, Mengel A, Heinrich T, Balint J, Rengachari S, Irlbacher H, Stöckigt D, Bömer U, Bader B, Gradl SN, Nising CF, von Nussbaum F, Mumberg D, Panne D, Wengner AM. Discovery of BAY-985, a Highly Selective TBK1/IKKε Inhibitor. J Med Chem. 2020 Jan 23;63(2):601-612. doi: 10.1021/acs.jmedchem.9b01460. Epub 2020 Jan 10. PMID: 31859507.