General Information of the Compound
| Compound ID |
CP0559941
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| Compound Name |
3-Benzylamino-N-[(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-propionamide
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| Structure |
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| Formula |
C33H43ClN6O2
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| Molecular Weight |
591.2
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| Canonical SMILES |
Clc1ccc(C[C@@H](NC(=O)CCNCc2ccccc2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1
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| InChI |
InChI=1S/C33H43ClN6O2/c34-29-13-11-26(12-14-29)21-30(38-31(41)15-18-35-22-27-7-3-1-4-8-27)32(42)39-19-16-33(17-20-39,23-40-25-36-24-37-40)28-9-5-2-6-10-28/h1,3-4,7-8,11-14,24-25,28,30,35H,2,5-6,9-10,15-23H2,(H,38,41)/t30-/m1/s1
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| InChIKey |
VQBLBCJXKBJGMF-SSEXGKCCSA-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