General Information of the Compound
| Compound ID |
CP0546130
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| Compound Name |
N-[5-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]pent-4-ynyl]benzamide
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| Structure |
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| Formula |
C28H28N6O5
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| Molecular Weight |
528.569
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)C#CCCCNC(=O)c3ccccc3)ncnc12
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| InChI |
InChI=1S/C28H28N6O5/c35-15-21-23(36)24(37)28(39-21)34-17-32-22-25(30-16-31-26(22)34)33-20-12-10-18(11-13-20)7-3-2-6-14-29-27(38)19-8-4-1-5-9-19/h1,4-5,8-13,16-17,21,23-24,28,35-37H,2,6,14-15H2,(H,29,38)(H,30,31,33)/t21-,23-,24-,28-/m1/s1
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| InChIKey |
DGULUKAMEPRONF-WBMMKZCBSA-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