| Identification | Back Directory | [Name]
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile | [CAS]
2117404-84-7 | [Synonyms]
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile
2-Pyridinecarbonitrile, 5-[(4S)-5-acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]- | [Molecular Formula]
C20H15F3N4O2 | [MDL Number]
MFCD31579863 | [MOL File]
2117404-84-7.mol | [Molecular Weight]
400.35 |
| Chemical Properties | Back Directory | [Boiling point ]
623.9±55.0 °C(Predicted) | [density ]
1.42±0.1 g/cm3(Predicted) | [storage temp. ]
Store at -20°C | [solubility ]
DMSO:45.02(Max Conc. mg/mL);112.45(Max Conc. mM) | [form ]
Solid | [pka]
9.35±0.70(Predicted) | [color ]
Light yellow to yellow | [Optical Rotation]
[α]/D -21 to -29°, c =0.5 in methanol | [InChI]
1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m0/s1 | [InChIKey]
PGIVGIFOWOVINL-SFHVURJKSA-N | [SMILES]
CC(N1C2=CC=CC(C(F)(F)F)=C2)=C(C(C)=O)[C@H](C3=CN=C(C#N)C=C3)NC1=O |
| Hazard Information | Back Directory | [Uses]
BAY-677 is an inactive control for BAY-678. BAY-678 is an orally bioavailable, highly potent, selective and cell-permeable inhibitor of human neutrophil elastase (HNE), with an IC50 of 20 nM[1]. BAY-678 is also nominated as a chemical probe to the public via the Structural Genomics Consortium (SGC)[2]. | [Biological Activity]
BAY-677 is the negative control probe for BAY-678which is a human neutrophil elastase (HNE) inhibitor with >2,000-fold selectivity for HNE over a panel of 21 other serine proteases. For characterization details of BAY-678 and BAY-677please visit the BAY-677 probe summary on the Structural Genomics Consortium (SGC) website.
BAY-678the active HNE probeis available from Sigma. To learn more about and purchase BAY-678click here.
To learn about other SGC chemical probes for protein targetsvisit sigma.com/sgc | [storage]
Store at -20°C | [References]
[1] von Nussbaum F, et al. 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
[2] von Nussbaum F, et al. Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases: Into clinical testing with pre-adaptive pharmacophores. Bioorg Med Chem Lett. 2015 Oct 15;25(20):4370-81. DOI:10.1016/j.bmcl.2015.08.049 |
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BOC Sciences
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1-631-485-4226; 16314854226 |
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https://www.bocsci.com |
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InvivoChem
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13549236410 |
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https://www.invivochem.cn/ |
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Merck KGaA
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21-20338288 |
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www.sigmaaldrich.cn |
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