General Information of the Compound
| Compound ID |
CP0906426
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| Compound Name |
6-(N1N-(1-formylethyl)-2-aminoacetamide9,24-di(4-aminobutyl)-15,18,30-tribenzyl-12-carbamoylmethyl-27,33-di(1-hydroxyethyl)-36-hydroxymethyl-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-(30S)-3,4-dithia-8,11,14,17,20,23,26,29,32,35,38-undecaazacyclooctatriacontane-1-carboxylic acid21-D-2-amino-3-(1H-3-indolyl)propanal
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| Structure |
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| Formula |
C76H104N18O19S2
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| Molecular Weight |
1637.909
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| Canonical SMILES |
C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=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)NC1=O
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| InChI |
InChI=1S/C76H104N18O19S2/c1-41(82-61(99)36-79)64(100)91-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)90-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)89-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)83-69(105)55(34-47-37-81-49-26-14-13-25-48(47)49)87-68(104)53(32-45-21-9-5-10-22-45)85-67(103)52(31-44-19-7-4-8-20-44)86-70(106)56(35-60(80)98)88-65(101)50(84-73(58)109)27-15-17-29-77/h4-14,19-26,37,41-43,50-59,62-63,81,95-97H,15-18,27-36,38-40,77-79H2,1-3H3,(H2,80,98)(H,82,99)(H,83,105)(H,84,109)(H,85,103)(H,86,106)(H,87,104)(H,88,101)(H,89,110)(H,90,111)(H,91,100)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,62-,63-/m0/s1
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| InChIKey |
JUAVKLARRVULSG-NVLSBAOFSA-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