General Information of the Compound
| Compound ID |
CP0551453
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| Compound Name |
methyl 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-6-fluorobenzoate
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| Structure |
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| Formula |
C22H25FN4O4
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| Molecular Weight |
428.464
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| Canonical SMILES |
COC(=O)c1c(F)cccc1Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(CC#CC)c1=O
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| InChI |
InChI=1S/C22H25FN4O4/c1-3-4-11-26-18(25-10-6-8-16(24)14-25)12-19(28)27(22(26)30)13-15-7-5-9-17(23)20(15)21(29)31-2/h5,7,9,12,16H,6,8,10-11,13-14,24H2,1-2H3/t16-/m1/s1
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| InChIKey |
DJNPQORDQNUTFC-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