General Information of the Compound
| Compound ID |
CP0700060
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| Compound Name |
(S)-1-((1R,2R)-1-cyano-2-phenylcyclopropylamino)-1-oxo-3-(thiophen-2-yl)propan-2-aminium 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C19H18F3N3O3S
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| Molecular Weight |
425.432
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| Canonical SMILES |
N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C17H17N3OS.C2HF3O2/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13;3-2(4,5)1(6)7/h1-8,14-15H,9-10,19H2,(H,20,21);(H,6,7)/t14-,15+,17+;/m1./s1
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| InChIKey |
HSOZEOMYHDEMKF-JRTVVOMVSA-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: PT01850, Myeloblastin
Protein ID: PT00992, Neutrophil elastase