General Information of the Compound
| Compound ID |
CP0494846
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| Compound Name |
1-(3,4-Difluoro-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
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| Structure |
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| Formula |
C26H32F3N3O
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| Molecular Weight |
459.556
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| Canonical SMILES |
Fc1ccc(C[C@@H]2CCCN(C[C@@H]3CCCC[C@H]3NC(=O)Nc3ccc(F)c(F)c3)C2)cc1
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| InChI |
InChI=1S/C26H32F3N3O/c27-21-9-7-18(8-10-21)14-19-4-3-13-32(16-19)17-20-5-1-2-6-25(20)31-26(33)30-22-11-12-23(28)24(29)15-22/h7-12,15,19-20,25H,1-6,13-14,16-17H2,(H2,30,31,33)/t19-,20-,25+/m0/s1
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| InChIKey |
RKLGZRTYSTXJRW-ZYLNGJIFSA-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