General Information of the Compound
| Compound ID |
CP0468624
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| Compound Name |
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
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| Structure |
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| Formula |
C21H19FN6O2S
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| Molecular Weight |
438.488
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| Canonical SMILES |
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(nc2sccc12)-c1n[nH]c2ncc(F)cc12
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| InChI |
InChI=1S/C21H19FN6O2S/c22-11-7-13-16(27-28-17(13)23-8-11)19-25-18(12-5-6-31-20(12)26-19)24-15-10-3-1-9(2-4-10)14(15)21(29)30/h5-10,14-15H,1-4H2,(H,29,30)(H,23,27,28)(H,24,25,26)/t9?,10?,14-,15-/m0/s1
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| InChIKey |
SCNFKEIXBNFVNS-BYYDDPFNSA-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