General Information of the Compound
| Compound ID |
CP0094539
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| Compound Name |
[5-[[2-[3-ethylsulfonyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol
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| Structure |
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| Formula |
C28H35FN6O3S
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| Molecular Weight |
554.692
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| Canonical SMILES |
CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(C)c2cc(CO)c(C)cc2C)ccc1N1C[C@@H]2C[C@H]1CN2C
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| InChI |
InChI=1S/C28H35FN6O3S/c1-6-39(37,38)26-11-20(7-8-24(26)35-15-21-12-22(35)14-33(21)4)31-28-30-13-23(29)27(32-28)34(5)25-10-19(16-36)17(2)9-18(25)3/h7-11,13,21-22,36H,6,12,14-16H2,1-5H3,(H,30,31,32)/t21-,22-/m0/s1
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| InChIKey |
PNRMHHJAFUYMEV-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