General Information of the Compound
| Compound ID |
CP0495700
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| Compound Name |
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylsulfonylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
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| Structure |
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| Formula |
C38H45N7O6S
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| Molecular Weight |
727.888
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| Canonical SMILES |
CS(=O)(=O)N1CCN(CC1)[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
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| InChI |
InChI=1S/C38H45N7O6S/c1-52(50,51)45-18-16-44(17-19-45)34-23-35(46)42-33(22-28-24-39-31-15-9-8-14-30(28)31)37(48)43-32(21-27-12-6-3-7-13-27)36(47)41-29(25-40-38(34)49)20-26-10-4-2-5-11-26/h2-15,24,29,32-34,39H,16-23,25H2,1H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t29-,32+,33+,34-/m1/s1
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| InChIKey |
PPMHMYJMIKXCDK-ODRDEDCPSA-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