General Information of the Compound
| Compound ID |
CP0882707
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| Compound Name |
(4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-19-amino-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-10-(4-aminobutyl)-16-benzyl-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
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| Formula |
C46H60N10O8S2
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| Molecular Weight |
945.182
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
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| InChI |
InChI=1S/C46H60N10O8S2/c1-26(2)39(40(49)58)56-46(64)38-25-66-65-24-32(48)41(59)52-35(20-27-10-4-3-5-11-27)43(61)54-37(22-29-23-50-33-13-7-6-12-31(29)33)45(63)51-34(14-8-9-19-47)42(60)53-36(44(62)55-38)21-28-15-17-30(57)18-16-28/h3-7,10-13,15-18,23,26,32,34-39,50,57H,8-9,14,19-22,24-25,47-48H2,1-2H3,(H2,49,58)(H,51,63)(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,64)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
IRKKUBGNVBMRDR-YRVFCXMDSA-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