General Information of the Compound
| Compound ID |
CP0531736
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| Compound Name |
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
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| Structure |
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| Formula |
C34H35FN8O
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| Molecular Weight |
590.707
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| Canonical SMILES |
Cc1cn(cn1)-c1cc(CN2CCC[C@H](N)C2)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3ccc(F)cc3)c2)c1
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| InChI |
InChI=1S/C34H35FN8O/c1-22-5-6-26(16-32(22)41-34-37-12-11-31(40-34)25-7-9-27(35)10-8-25)33(44)39-29-14-24(19-42-13-3-4-28(36)20-42)15-30(17-29)43-18-23(2)38-21-43/h5-12,14-18,21,28H,3-4,13,19-20,36H2,1-2H3,(H,39,44)(H,37,40,41)/t28-/m0/s1
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| InChIKey |
FSWBQPGSMBLQBY-NDEPHWFRSA-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