General Information of the Compound
| Compound ID |
CP0412283
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| Compound Name |
2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-bromobenzoic acid
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| Structure |
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| Formula |
C21H23BrN4O4
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| Molecular Weight |
475.343
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| Canonical SMILES |
CC#CCn1c(cc(=O)n(Cc2cc(Br)ccc2C(O)=O)c1=O)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C21H23BrN4O4/c1-2-3-9-25-18(24-8-4-5-16(23)13-24)11-19(27)26(21(25)30)12-14-10-15(22)6-7-17(14)20(28)29/h6-7,10-11,16H,4-5,8-9,12-13,23H2,1H3,(H,28,29)/t16-/m1/s1
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| InChIKey |
FYTNHPZZMNRUBG-MRXNPFEDSA-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: PT00907, Dipeptidyl peptidase 4
Protein ID: PT00975, Dipeptidyl peptidase 8
Protein ID: PT01238, Dipeptidyl peptidase 9