WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H522658
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.
Hodoodo Cat#: H522658
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
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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: |
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.
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: |
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.