General Information of the Compound
| Compound ID |
CP0418961
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| Compound Name |
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpiperidin-4-yl)ethylamino]-propyl}-N',N'-dipropyl-5-[methyl(methylsulfonyl)amino]isophthalamide
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| Structure |
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| Formula |
C40H57N5O5S
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| Molecular Weight |
719.993
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| Canonical SMILES |
CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O
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| InChI |
InChI=1S/C40H57N5O5S/c1-5-21-45(22-6-2)40(48)35-26-34(27-36(28-35)43(3)51(4,49)50)39(47)42-37(25-32-13-9-7-10-14-32)38(46)29-41-20-17-31-18-23-44(24-19-31)30-33-15-11-8-12-16-33/h7-16,26-28,31,37-38,41,46H,5-6,17-25,29-30H2,1-4H3,(H,42,47)/t37-,38+/m0/s1
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| InChIKey |
QQBIHVNKZCDPGZ-QPPIDDCLSA-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