General Information of the Compound
| Compound ID |
CP0406162
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| Compound Name |
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C21H22N10O3
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| Molecular Weight |
462.474
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)-n1cc(nn1)-c1ccccn1
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| InChI |
InChI=1S/C21H22N10O3/c1-22-17-13-18(27-20(26-17)31-8-12(28-29-31)11-5-3-4-6-24-11)30(9-25-13)14-10-7-21(10,19(34)23-2)16(33)15(14)32/h3-6,8-10,14-16,32-33H,7H2,1-2H3,(H,23,34)(H,22,26,27)/t10-,14-,15+,16+,21+/m1/s1
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| InChIKey |
BNIPIPFEHPVNHN-ZHIUVZOMSA-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