General Information of the Compound
| Compound ID |
CP0559672
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| Compound Name |
(2S,3S)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylquinazolin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
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| Structure |
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| Formula |
C25H24FN5O2
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| Molecular Weight |
445.498
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| Canonical SMILES |
Cc1cccc2nc(N[C@H]3C4CCC(CC4)[C@@H]3C(O)=O)nc(-c3c[nH]c4ncc(F)cc34)c12
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| InChI |
InChI=1S/C25H24FN5O2/c1-12-3-2-4-18-19(12)22(17-11-28-23-16(17)9-15(26)10-27-23)31-25(29-18)30-21-14-7-5-13(6-8-14)20(21)24(32)33/h2-4,9-11,13-14,20-21H,5-8H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t13?,14?,20-,21-/m0/s1
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| InChIKey |
BSOOXAPZFFVKJE-JULDFFDYSA-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