General Information of the Compound
| Compound ID |
CP0957894
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| Compound Name |
(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-(3-(4-(4-phenyl-1H-imidazol-2-yl)piperidin-l-yl)propyl)-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C32H41N9O2
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| Molecular Weight |
583.741
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| Canonical SMILES |
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(c3nc(-c4ccccc4)c[nH]3)CC1)c(=O)n2C
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| InChI |
InChI=1S/C32H41N9O2/c1-3-4-17-40-27-29(36-31(40)39-16-8-12-25(33)22-39)37(2)32(43)41(30(27)42)18-9-15-38-19-13-24(14-20-38)28-34-21-26(35-28)23-10-6-5-7-11-23/h5-7,10-11,21,24-25H,8-9,12-20,22,33H2,1-2H3,(H,34,35)/t25-/m1/s1
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| InChIKey |
YJLZGTAAHBSPLP-RUZDIDTESA-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