General Information of the Compound
| Compound ID |
CP0662437
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| Compound Name |
Trifluoro-acetate(S)-1-((1S,2S)-1-cyano-2-phenyl-cyclopropylcarbamoyl)-2-(2-fluoro-phenyl)-ethyl-ammonium
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| Structure |
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| Formula |
C21H19F4N3O3
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| Molecular Weight |
437.393
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| Canonical SMILES |
N#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C19H18FN3O.C2HF3O2/c20-16-9-5-4-8-14(16)10-17(22)18(24)23-19(12-21)11-15(19)13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,15,17H,10-11,22H2,(H,23,24);(H,6,7)/t15-,17-,19+;/m0./s1
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| InChIKey |
ACLOSPXSOURJGD-UEXRLZNCSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01629, Cathepsin G
Protein ID: PT00992, Neutrophil elastase