General Information of the Compound
| Compound ID |
CP0400072
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| Compound Name |
(6S,9S,12S,15S,20aS)-9,15-bis((1H-indol-3-yl)methyl)-12-(4-aminobutyl)-6-benzyltetradecahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecine-1,4,7,10,13,16-hexaone
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| Structure |
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| Formula |
C44H51N9O6
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| Molecular Weight |
801.949
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| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C44H51N9O6/c45-19-9-8-17-34-40(55)52-37(23-29-25-47-33-16-7-5-14-31(29)33)44(59)53-20-10-18-38(53)43(58)48-26-39(54)49-35(21-27-11-2-1-3-12-27)41(56)51-36(42(57)50-34)22-28-24-46-32-15-6-4-13-30(28)32/h1-7,11-16,24-25,34-38,46-47H,8-10,17-23,26,45H2,(H,48,58)(H,49,54)(H,50,57)(H,51,56)(H,52,55)/t34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
KAQAQSQLQVJXLZ-LQWITFIISA-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