General Information of the Compound
| Compound ID |
CP0558146
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| Compound Name |
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]propyl]purine-2,6-dione
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| Structure |
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| Formula |
C31H39N9O2S
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| Molecular Weight |
601.781
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| Canonical SMILES |
CC#CCn1c(nc2n(C)c(=O)n(CCCN3CCN(CC3)c3nc(cs3)-c3ccccc3)c(=O)c12)N1CCC[C@@H](N)C1
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| InChI |
InChI=1S/C31H39N9O2S/c1-3-4-15-39-26-27(34-29(39)38-14-8-12-24(32)21-38)35(2)31(42)40(28(26)41)16-9-13-36-17-19-37(20-18-36)30-33-25(22-43-30)23-10-6-5-7-11-23/h5-7,10-11,22,24H,8-9,12-21,32H2,1-2H3/t24-/m1/s1
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| InChIKey |
ZQHTVNQPSNEOCZ-XMMPIXPASA-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