General Information of the Compound
| Compound ID |
CP0187017
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| Compound Name |
(R)-1-(4-methoxybenzyl)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C23H28N6O3
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| Molecular Weight |
436.516
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| Canonical SMILES |
COc1ccc(Cn2c(=O)n(C)c3nc(N4CCC[C@@H](N)C4)n(CC#CC)c3c2=O)cc1
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| InChI |
InChI=1S/C23H28N6O3/c1-4-5-13-28-19-20(25-22(28)27-12-6-7-17(24)15-27)26(2)23(31)29(21(19)30)14-16-8-10-18(32-3)11-9-16/h8-11,17H,6-7,12-15,24H2,1-3H3/t17-/m1/s1
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| InChIKey |
GEKJAYDKEVECQC-QGZVFWFLSA-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: PT01310, Muscarinic acetylcholine receptor M1