General Information of the Compound
| Compound ID |
CP0545865
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| Compound Name |
3-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-4-[(2S)-2-pyridin-2-ylpyrrolidine-1-carbonyl]-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanamide
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| Structure |
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| Formula |
C39H53N9O9S2
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| Molecular Weight |
856.041
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1c1ccccn1
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| InChI |
InChI=1S/C39H53N9O9S2/c1-3-22(2)34-38(56)44-26(13-14-31(40)50)35(53)45-28(20-32(41)51)36(54)46-29(39(57)48-17-6-8-30(48)25-7-4-5-16-42-25)21-59-58-18-15-33(52)43-27(37(55)47-34)19-23-9-11-24(49)12-10-23/h4-5,7,9-12,16,22,26-30,34,49H,3,6,8,13-15,17-21H2,1-2H3,(H2,40,50)(H2,41,51)(H,43,52)(H,44,56)(H,45,53)(H,46,54)(H,47,55)/t22-,26-,27-,28-,29-,30-,34-/m0/s1
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| InChIKey |
ABSSNMXMEXMXCJ-ODVQMYLQSA-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