General Information of the Compound
| Compound ID |
CP0427980
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| Compound Name |
8-((S)-3-amino-piperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
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| Structure |
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| Formula |
C23H26N6O3
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| Molecular Weight |
434.5
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| Canonical SMILES |
CC#CCn1c(nc2n(C)c(=O)n(CC(=O)c3ccccc3)c(=O)c12)N1CCC[C@H](N)C1
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| InChI |
InChI=1S/C23H26N6O3/c1-3-4-13-28-19-20(25-22(28)27-12-8-11-17(24)14-27)26(2)23(32)29(21(19)31)15-18(30)16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15,24H2,1-2H3/t17-/m0/s1
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| InChIKey |
RTLMDPZJJMPFHI-KRWDZBQOSA-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