General Information of the Compound
| Compound ID |
CP0557135
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| Compound Name |
5-chloro-2-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
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| Formula |
C25H22ClFN6O2
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| Molecular Weight |
492.942
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| Canonical SMILES |
OC1(Cn2cnc3n(ncc3c2=O)-c2ccc(F)cc2)CCN(Cc2ccc(Cl)cc2C#N)CC1
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| InChI |
InChI=1S/C25H22ClFN6O2/c26-19-2-1-17(18(11-19)12-28)14-31-9-7-25(35,8-10-31)15-32-16-29-23-22(24(32)34)13-30-33(23)21-5-3-20(27)4-6-21/h1-6,11,13,16,35H,7-10,14-15H2
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| InChIKey |
ZXZVGFVXHJRTBG-UHFFFAOYSA-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