BAY-678   Click here for help

GtoPdb Ligand ID: 8956

Compound class: Synthetic organic
Comment: BAY-678 is a selective inhibitor of human neutrophil elastase [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 82.85
Molecular weight 399.12
XLogP 2.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc(cn1)C1NC(=O)C(C(=C1C(=O)C)C)c1cccc(c1)C(F)(F)F
Isomeric SMILES N#Cc1ccc(cn1)[C@H]1NC(=O)C(C(=C1C(=O)C)C)c1cccc(c1)C(F)(F)F
InChI InChI=1S/C21H16F3N3O2/c1-11-17(12(2)28)19(14-6-7-16(9-25)26-10-14)27-20(29)18(11)13-4-3-5-15(8-13)21(22,23)24/h3-8,10,18-19H,1-2H3,(H,27,29)/t18?,19-/m1/s1
InChI Key SHVLFOSIUCIFDN-MUMRKEEXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(2R)-3-acetyl-4-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyridin-2-yl]pyridine-2-carbonitrile
Database Links Click here for help
GtoPdb PubChem SID 310264737
PubChem CID 117072553
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UniChem Connectivity Search for chemical match using the InChIKey SHVLFOSIUCIFDN-MUMRKEEXSA-N