General Information of the Compound
| Compound ID |
CP0453204
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| Compound Name |
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-fluoro-4-methyl-phenyl)-urea
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| Structure |
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| Formula |
C27H35F2N3O
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| Molecular Weight |
455.593
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| Canonical SMILES |
Cc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1F
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| InChI |
InChI=1S/C27H35F2N3O/c1-19-8-13-24(16-25(19)29)30-27(33)31-26-7-3-2-6-22(26)18-32-14-4-5-21(17-32)15-20-9-11-23(28)12-10-20/h8-13,16,21-22,26H,2-7,14-15,17-18H2,1H3,(H2,30,31,33)/t21-,22-,26+/m0/s1
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| InChIKey |
MQYFAGPXNWMFSN-AOJNWGRGSA-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