General Information of the Compound
| Compound ID |
CP0386010
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| Compound Name |
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
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| Structure |
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| Formula |
C39H48N6O9
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| Molecular Weight |
744.846
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN[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/C39H48N6O9/c46-22-33(48)36(51)35(50)32(47)21-41-29-18-34(49)44-31(17-25-19-40-28-14-8-7-13-27(25)28)39(54)45-30(16-24-11-5-2-6-12-24)38(53)43-26(20-42-37(29)52)15-23-9-3-1-4-10-23/h1-14,19,26,29-33,35-36,40-41,46-48,50-51H,15-18,20-22H2,(H,42,52)(H,43,53)(H,44,49)(H,45,54)/t26-,29-,30+,31+,32+,33-,35-,36-/m1/s1
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| InChIKey |
HYGMTQWZNZMJMO-TZRHQADPSA-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