General Information of the Compound
| Compound ID |
CP0519462
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| Compound Name |
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
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| Structure |
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| Formula |
C21H20F2N4O2
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| Molecular Weight |
398.413
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| Canonical SMILES |
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ccc(F)cc12
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| InChI |
InChI=1S/C21H20F2N4O2/c22-12-5-6-16-13(7-12)14(8-24-16)19-25-9-15(23)20(27-19)26-18-11-3-1-10(2-4-11)17(18)21(28)29/h5-11,17-18,24H,1-4H2,(H,28,29)(H,25,26,27)/t10?,11?,17-,18-/m0/s1
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| InChIKey |
HRGUVEJGZAKLLD-CERTXYRMSA-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