General Information of the Compound
| Compound ID |
CP0660054
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| Compound Name |
trifluoro-acetate(1S,2S)-2-{4-[(4-fluoro-benzoyl)-methyl-amino]-phenyl}-1-((S)-3-fluoro-pyrrolidine-1-carbonyl)-propyl-ammonium
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| Structure |
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| Formula |
C24H26F5N3O4
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| Molecular Weight |
515.479
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| Canonical SMILES |
C[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C22H25F2N3O2.C2HF3O2/c1-14(20(25)22(29)27-12-11-18(24)13-27)15-5-9-19(10-6-15)26(2)21(28)16-3-7-17(23)8-4-16;3-2(4,5)1(6)7/h3-10,14,18,20H,11-13,25H2,1-2H3;(H,6,7)/t14-,18-,20-;/m0./s1
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| InChIKey |
SIMGLNUVLFUZJE-HRFCLUMMSA-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: PT00989, Dipeptidyl peptidase 2
Protein ID: PT00907, Dipeptidyl peptidase 4