General Information of the Compound
| Compound ID |
CP0882705
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| Compound Name |
(3S,6S,9S,12S,15S,18S)-12,15-bis((1H-indol-3-yl)methyl)-18,20-diamino-9-(4-aminobutyl)-3-carbamoyl-6-(4-hydroxybenzyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16-pentaazaicosan-1-oic acid
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| Formula |
C45H55N11O10
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| Molecular Weight |
910.002
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
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| InChI |
InChI=1S/C45H55N11O10/c46-16-6-5-11-33(42(63)55-35(17-24-12-14-27(57)15-13-24)43(64)53-34(40(49)61)21-39(59)60)52-44(65)37(19-26-23-51-32-10-4-2-8-29(26)32)56-45(66)36(54-41(62)30(47)20-38(48)58)18-25-22-50-31-9-3-1-7-28(25)31/h1-4,7-10,12-15,22-23,30,33-37,50-51,57H,5-6,11,16-21,46-47H2,(H2,48,58)(H2,49,61)(H,52,65)(H,53,64)(H,54,62)(H,55,63)(H,56,66)(H,59,60)/t30-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
LEWOSKAMPUXEGW-BPAOWUMVSA-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