General Information of the Compound
| Compound ID |
CP0522300
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| Compound Name |
(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-21-((1H-indol-3-yl)methyl)-30-(2-amino-2-oxoethyl)-18,33-bis(4-aminobutyl)-36-(2-((S)-2-aminopropanamido)acetamido)-12,24,27-tribenzyl-9,15-bis((R)-1-hydroxyethyl)-6-(hydroxymethyl)-5,8,11,14,17,20,23,26,29,32,35-undecaoxo-1,2-dithia-4,7,10,13,16,19,22,25,28,31,34-undecaazacycloheptatriacontane-3-carboxylic acid
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| Structure |
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| Formula |
C75H102N18O19S2
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| Molecular Weight |
1623.882
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSS[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N
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| InChI |
InChI=1S/C75H102N18O19S2/c1-40(78)62(99)81-37-59(98)82-57-39-113-114-74(75(111)112)93-70(107)56(38-94)90-73(110)61(42(3)96)92-69(106)53(33-45-23-11-6-12-24-45)89-72(109)60(41(2)95)91-64(101)50(28-16-18-30-77)83-67(104)54(34-46-36-80-48-26-14-13-25-47(46)48)87-66(103)52(32-44-21-9-5-10-22-44)85-65(102)51(31-43-19-7-4-8-20-43)86-68(105)55(35-58(79)97)88-63(100)49(84-71(57)108)27-15-17-29-76/h4-14,19-26,36,40-42,49-57,60-61,74,80,94-96H,15-18,27-35,37-39,76-78H2,1-3H3,(H2,79,97)(H,81,99)(H,82,98)(H,83,104)(H,84,108)(H,85,102)(H,86,105)(H,87,103)(H,88,100)(H,89,109)(H,90,110)(H,91,101)(H,92,106)(H,93,107)(H,111,112)/t40-,41+,42+,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,74+/m0/s1
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| InChIKey |
CBCQZAJTAULLHT-KXKDAMCZSA-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