General Information of the Compound
| Compound ID |
CP0576728
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| Compound Name |
5-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
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| Structure |
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| Formula |
C23H31ClN6O3
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| Molecular Weight |
474.993
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| Canonical SMILES |
C[C@H]1C[C@@H](O)CN(C1)c1ncc(Cl)c(Nc2ccc3n(C)c(=O)n(CCC(C)(C)O)c3c2)n1
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| InChI |
InChI=1S/C23H31ClN6O3/c1-14-9-16(31)13-29(12-14)21-25-11-17(24)20(27-21)26-15-5-6-18-19(10-15)30(22(32)28(18)4)8-7-23(2,3)33/h5-6,10-11,14,16,31,33H,7-9,12-13H2,1-4H3,(H,25,26,27)/t14-,16+/m0/s1
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| InChIKey |
QKIKTQLOBNLUOX-GOEBONIOSA-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