General Information of the Compound
| Compound ID |
CP0506596
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| Compound Name |
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[(1-benzylpiperidin-4-yl)amino]-propyl}-N'-[(R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
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| Structure |
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| Formula |
C40H48FN5O5S
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| Molecular Weight |
729.919
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C40H48FN5O5S/c1-28(31-14-16-34(41)17-15-31)43-39(48)32-23-33(25-36(24-32)45(2)52(3,50)51)40(49)44-37(22-29-10-6-4-7-11-29)38(47)26-42-35-18-20-46(21-19-35)27-30-12-8-5-9-13-30/h4-17,23-25,28,35,37-38,42,47H,18-22,26-27H2,1-3H3,(H,43,48)(H,44,49)/t28-,37+,38-/m1/s1
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| InChIKey |
ZZGLTXNPJZVYPI-KNXHFOKOSA-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