BAY 85-8501

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

MedKoo CAT#: 522658

CAS#: 1161921-82-9

Description: BAY 85-8501 is a new, highly potent and selective neutrophil elastase inhibitor (IC50 for HNE = 0.065 nM, LipE = 7.2). BAY 85-8501 has shown in vivo efficacy in various preclinical animal models. BAY 85-8501 is currently being tested in clinical studies for the treatment of pulmonary diseases.

Chemical Structure

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BAY 85-8501
CAS# 1161921-82-9
Instruction

Theoretical Analysis

MedKoo Cat#: 522658
Name: BAY 85-8501
CAS#: 1161921-82-9
Chemical Formula: C22H17F3N4O3S
Exact Mass: 474.10
Molecular Weight: 474.458
Elemental Analysis: C, 55.69; H, 3.61; F, 12.01; N, 11.81; O, 10.12; S, 6.76

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

Request quote for custom synthesis

Synonym: BAY 85-8501; BAY85-8501; BAY-85-8501; BAY 858501; BAY858501; BAY-858501.

IUPAC/Chemical Name: (S)-4-(4-cyano-2-(methylsulfonyl)phenyl)-3,6-dimethyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

InChi Key: YAJWYFPMASPAMM-HXUWFJFHSA-N

InChi Code: InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-/m1/s1

SMILES Code: N#CC1=C(C)N(C2=CC=CC(C(F)(F)F)=C2)C(N(C)[C@@H]1C3=CC=C(C#N)C=C3S(=O)(C)=O)=O

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, not in water

Shelf Life: >2 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: Human neutrophil elastase (HNE) is a key protease for matrix degradation. High HNE activity is observed in inflammatory diseases. Accordingly, HNE is a potential target for the treatment of pulmonary diseases such as chronic obstructive pulmonary disease (COPD), acute lung injury (ALI), acute respiratory distress syndrome (ARDS), bronchiectasis (BE), and pulmonary hypertension (PH).

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 474.46 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:
In vitro protocol:
In vivo protocol:

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1: von Nussbaum F, Li VM, Meibom D, Anlauf S, Bechem M, Delbeck M, Gerisch M,
Harrenga A, Karthaus D, Lang D, Lustig K, Mittendorf J, Schäfer M, Schäfer S,
Schamberger J. Potent and Selective Human Neutrophil Elastase Inhibitors with
Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine
BAY-8040 in a Pulmonary Arterial Hypertension Rat Model. ChemMedChem. 2016
Jan;11(2):199-206. doi: 10.1002/cmdc.201500269. Epub 2015 Sep 3. PubMed PMID:
26333652.


2: von Nussbaum F, Li VM, Allerheiligen S, Anlauf S, Bärfacker L, Bechem M,
Delbeck M, Fitzgerald MF, Gerisch M, Gielen-Haertwig H, Haning H, Karthaus D,
Lang D, Lustig K, Meibom D, Mittendorf J, Rosentreter U, Schäfer M, Schäfer S,
Schamberger J, Telan LA, Tersteegen A. Freezing the Bioactive Conformation to
Boost Potency: The Identification of BAY 85-8501, a Selective and Potent
Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases. ChemMedChem. 2015
Jul;10(7):1163-73. doi: 10.1002/cmdc.201500131. Epub 2015 Jun 17. PubMed PMID:
26083237; PubMed Central PMCID: PMC4515084.