General Information of the Compound
| Compound ID |
CP0391070
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| Compound Name |
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-[1,2,4]triazol-1-yl-phenyl)-urea
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| Structure |
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| Formula |
C28H35FN6O
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| Molecular Weight |
490.627
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| Canonical SMILES |
Fc1ccc(C[C@@H]2CCCN(C[C@@H]3CCCC[C@H]3NC(=O)Nc3ccc(cc3)-n3cncn3)C2)cc1
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| InChI |
InChI=1S/C28H35FN6O/c29-24-9-7-21(8-10-24)16-22-4-3-15-34(17-22)18-23-5-1-2-6-27(23)33-28(36)32-25-11-13-26(14-12-25)35-20-30-19-31-35/h7-14,19-20,22-23,27H,1-6,15-18H2,(H2,32,33,36)/t22-,23-,27+/m0/s1
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| InChIKey |
QAZWZNQUFOFJJZ-VMODYCNZSA-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