General Information of the Compound
| Compound ID |
CP0556311
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| Compound Name |
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione
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| Formula |
C28H40N10O2
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| Molecular Weight |
548.696
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| Canonical SMILES |
CCc1cnc(nc1)N1CCN(CCCn2c(=O)n(C)c3nc(N4CCC[C@@H](N)C4)n(CC#CC)c3c2=O)CC1
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| InChI |
InChI=1S/C28H40N10O2/c1-4-6-12-37-23-24(32-27(37)36-11-7-9-22(29)20-36)33(3)28(40)38(25(23)39)13-8-10-34-14-16-35(17-15-34)26-30-18-21(5-2)19-31-26/h18-19,22H,5,7-17,20,29H2,1-3H3/t22-/m1/s1
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| InChIKey |
MVBVVJLIPZFEJZ-JOCHJYFZSA-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