General Information of the Compound
| Compound ID |
CP0548845
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| Compound Name |
1-(3-Cyano-phenyl)-3-{(1R,2S)-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
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| Structure |
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| Formula |
C27H33FN4O
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| Molecular Weight |
448.586
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| Canonical SMILES |
Fc1ccc(CC2CCN(C[C@@H]3CCCC[C@H]3NC(=O)Nc3cccc(c3)C#N)CC2)cc1
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| InChI |
InChI=1S/C27H33FN4O/c28-24-10-8-20(9-11-24)16-21-12-14-32(15-13-21)19-23-5-1-2-7-26(23)31-27(33)30-25-6-3-4-22(17-25)18-29/h3-4,6,8-11,17,21,23,26H,1-2,5,7,12-16,19H2,(H2,30,31,33)/t23-,26+/m0/s1
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| InChIKey |
ODVYSSIPDMNFIA-JYFHCDHNSA-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