General Information of the Compound
| Compound ID |
CP0547306
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-[[4-(2-phenylethynyl)phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C55H67N9O10S2
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| Molecular Weight |
1078.328
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(cc2)C#Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C55H67N9O10S2/c1-33(2)47(55(73)74)64-54(72)46-32-76-75-31-45(62-48(66)34(3)57)53(71)61-42(28-37-14-8-5-9-15-37)51(69)60-43(29-38-21-19-36(20-22-38)18-17-35-12-6-4-7-13-35)50(68)58-41(16-10-11-27-56)49(67)59-44(52(70)63-46)30-39-23-25-40(65)26-24-39/h4-9,12-15,19-26,33-34,41-47,65H,10-11,16,27-32,56-57H2,1-3H3,(H,58,68)(H,59,67)(H,60,69)(H,61,71)(H,62,66)(H,63,70)(H,64,72)(H,73,74)/t34-,41-,42-,43+,44-,45-,46-,47-/m0/s1
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| InChIKey |
GQCLMONRXRUOPI-HEEMNDMOSA-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