General Information of the Compound
| Compound ID |
CP0662436
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| Compound Name |
1-((1R,2R)-1-cyano-2-phenylcyclopropylamino)-3-(3-fluorothiophen-2-yl)-1-oxopropan-2-aminium 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C19H17F4N3O3S
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| Molecular Weight |
443.422
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| Canonical SMILES |
N#C[C@@]1(NC(=O)C(N)Cc2sccc2F)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C17H16FN3OS.C2HF3O2/c18-13-6-7-23-15(13)8-14(20)16(22)21-17(10-19)9-12(17)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-7,12,14H,8-9,20H2,(H,21,22);(H,6,7)/t12-,14?,17+;/m1./s1
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| InChIKey |
FVCXUKFQJFQVFK-VVARSMMGSA-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