General Information of the Compound
| Compound ID |
CP0823378
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| Compound Name |
(2R,8S,11S,14S,17S,20S,23R,26S,29S,32S)-14-((1H-imidazol-5-yl)methyl)-17,29-bis((1H-indol-3-yl)methyl)-32-((S)-2-((R)-2-acetamido-3-mercaptopropanamido)propanamido)-2-(4-aminobutyl)-8-benzyl-20-(4-hydroxybenzyl)-11-((R)-1-hydroxyethyl)-26-isopropyl-23-(mercaptomethyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontane-1,34-dioic acid
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| Structure |
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| Formula |
C78H100N18O19S2
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| Molecular Weight |
1657.899
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C78H100N18O19S2/c1-40(2)65(95-72(108)58(30-47-34-82-53-20-12-10-18-51(47)53)91-71(107)60(32-64(101)102)88-67(103)41(3)85-74(110)61(37-116)86-43(5)98)76(112)94-62(38-117)75(111)89-56(28-45-22-24-49(99)25-23-45)69(105)90-57(29-46-33-81-52-19-11-9-17-50(46)52)70(106)92-59(31-48-35-80-39-84-48)73(109)96-66(42(4)97)77(113)93-55(27-44-15-7-6-8-16-44)68(104)83-36-63(100)87-54(78(114)115)21-13-14-26-79/h6-12,15-20,22-25,33-35,39-42,54-62,65-66,81-82,97,99,116-117H,13-14,21,26-32,36-38,79H2,1-5H3,(H,80,84)(H,83,104)(H,85,110)(H,86,98)(H,87,100)(H,88,103)(H,89,111)(H,90,105)(H,91,107)(H,92,106)(H,93,113)(H,94,112)(H,95,108)(H,96,109)(H,101,102)(H,114,115)/t41-,42+,54+,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1
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| InChIKey |
AXTPHWZDHKLOFP-MPDAJRFKSA-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