General Information of the Compound
| Compound ID |
CP0446066
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| Compound Name |
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
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| Structure |
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| Formula |
C21H19FN6O2
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| Molecular Weight |
406.421
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| Canonical SMILES |
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1n1cnc2cnc(nc12)-c1c[nH]c2ncc(F)cc12
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| InChI |
InChI=1S/C21H19FN6O2/c22-12-5-13-14(7-24-18(13)23-6-12)19-25-8-15-20(27-19)28(9-26-15)17-11-3-1-10(2-4-11)16(17)21(29)30/h5-11,16-17H,1-4H2,(H,23,24)(H,29,30)/t10?,11?,16-,17-/m0/s1
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| InChIKey |
RSBRJNASPIIEKH-VOGSPBGVSA-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