General Information of the Compound
| Compound ID |
CP0469681
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[2-(3,4-difluorophenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C21H17F2N5O3
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| Molecular Weight |
425.395
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(nc12)C#Cc1ccc(F)c(F)c1
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| InChI |
InChI=1S/C21H17F2N5O3/c1-24-20(31)21-7-11(21)16(17(29)18(21)30)28-9-26-14-8-25-15(27-19(14)28)5-3-10-2-4-12(22)13(23)6-10/h2,4,6,8-9,11,16-18,29-30H,7H2,1H3,(H,24,31)/t11-,16-,17+,18+,21+/m1/s1
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| InChIKey |
VEPHYMOJMRXOMN-ASTMLSONSA-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