General Information of the Compound
| Compound ID |
CP0477298
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| Compound Name |
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide
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| Structure |
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| Formula |
C40H45N9O3
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| Molecular Weight |
699.86
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| Canonical SMILES |
CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
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| InChI |
InChI=1S/C40H45N9O3/c1-26(2)48-23-30(43-24-48)18-19-41-40-46-38(42-22-31(28-14-8-4-9-15-28)29-16-10-5-11-17-29)35-39(47-40)49(25-44-35)33-21-32(36(51)37(33)52)45-34(50)20-27-12-6-3-7-13-27/h3-17,23-26,31-33,36-37,51-52H,18-22H2,1-2H3,(H,45,50)(H2,41,42,46,47)/t32-,33+,36+,37-/m0/s1
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| InChIKey |
XXBBLDMMOUVMOK-PNAREQLXSA-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