General Information of the Compound
| Compound ID |
CP0554943
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| Compound Name |
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[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 |
C23H22F2N6O2
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| Molecular Weight |
452.465
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| Canonical SMILES |
Cn1cc(F)c2c(N[C@H]3C4CCC(CC4)[C@@H]3C(O)=O)nc(nc12)-c1c[nH]c2ncc(F)cc12
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| InChI |
InChI=1S/C23H22F2N6O2/c1-31-9-15(25)17-21(28-18-11-4-2-10(3-5-11)16(18)23(32)33)29-20(30-22(17)31)14-8-27-19-13(14)6-12(24)7-26-19/h6-11,16,18H,2-5H2,1H3,(H,26,27)(H,32,33)(H,28,29,30)/t10?,11?,16-,18-/m0/s1
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| InChIKey |
NCKZMCDOTNFJMK-YAEBLMSPSA-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