General Information of the Compound
| Compound ID |
CP0503559
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| Compound Name |
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpiperidin-4-yl)ethylamino]-propyl}-N'-[(R)-1-(4-fluorophenyl)ethyl]-isophthalamide
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| Structure |
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| Formula |
C40H47FN4O3
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| Molecular Weight |
650.839
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| Canonical SMILES |
C[C@@H](NC(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
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| InChI |
InChI=1S/C40H47FN4O3/c1-29(33-15-17-36(41)18-16-33)43-39(47)34-13-8-14-35(26-34)40(48)44-37(25-31-9-4-2-5-10-31)38(46)27-42-22-19-30-20-23-45(24-21-30)28-32-11-6-3-7-12-32/h2-18,26,29-30,37-38,42,46H,19-25,27-28H2,1H3,(H,43,47)(H,44,48)/t29-,37+,38-/m1/s1
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| InChIKey |
KYUJVELECIVHKH-NOWQQFBNSA-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