General Information of the Compound
| Compound ID |
CP0570120
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C28H27FN6O5S
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| Molecular Weight |
578.626
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccc(O)c(OC)c3)nc(nc12)C#Cc1ccc(F)s1
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| InChI |
InChI=1S/C28H27FN6O5S/c1-30-27(39)28-12-16(28)22(23(37)24(28)38)35-13-32-21-25(31-10-9-14-3-6-17(36)18(11-14)40-2)33-20(34-26(21)35)8-5-15-4-7-19(29)41-15/h3-4,6-7,11,13,16,22-24,36-38H,9-10,12H2,1-2H3,(H,30,39)(H,31,33,34)/t16-,22-,23+,24+,28+/m1/s1
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| InChIKey |
YXVFQNYDVJCUGZ-CIHAWVRQSA-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