General Information of the Compound
| Compound ID |
CP0394559
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| Compound Name |
[3-[[5-methyl-2-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methylsulfonylanilino]pyrimidin-4-yl]amino]phenyl]methanol
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| Structure |
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| Formula |
C25H30N6O3S
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| Molecular Weight |
494.621
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| Canonical SMILES |
CN1C[C@@H]2C[C@H]1CN2c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
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| InChI |
InChI=1S/C25H30N6O3S/c1-16-12-26-25(29-24(16)27-18-6-4-5-17(7-18)15-32)28-19-8-20(11-23(9-19)35(3,33)34)31-14-21-10-22(31)13-30(21)2/h4-9,11-12,21-22,32H,10,13-15H2,1-3H3,(H2,26,27,28,29)/t21-,22-/m0/s1
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| InChIKey |
KUZUPVUVVWWZFK-VXKWHMMOSA-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