General Information of the Compound
| Compound ID |
CP0550445
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[(4-hydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C27H25ClN6O5S
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| Molecular Weight |
581.054
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3ccc(O)c(OC)c3)nc(nc12)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C27H25ClN6O5S/c1-29-26(38)27-10-15(27)21(22(36)23(27)37)34-12-31-20-24(30-11-13-3-6-16(35)17(9-13)39-2)32-19(33-25(20)34)8-5-14-4-7-18(28)40-14/h3-4,6-7,9,12,15,21-23,35-37H,10-11H2,1-2H3,(H,29,38)(H,30,32,33)/t15-,21-,22+,23+,27+/m1/s1
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| InChIKey |
HEQOMIVWTXTFCQ-QSNYBYPBSA-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