General Information of the Compound
| Compound ID |
CP0519805
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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]-4-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanamide
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| Structure |
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| Formula |
C37H52N10O10S2
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| Molecular Weight |
861.017
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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]1c1nnc(C)o1
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| InChI |
InChI=1S/C37H52N10O10S2/c1-4-19(2)31-35(55)41-23(11-12-28(38)49)32(52)42-25(17-29(39)50)33(53)43-26(37(56)47-14-5-6-27(47)36-46-45-20(3)57-36)18-59-58-15-13-30(51)40-24(34(54)44-31)16-21-7-9-22(48)10-8-21/h7-10,19,23-27,31,48H,4-6,11-18H2,1-3H3,(H2,38,49)(H2,39,50)(H,40,51)(H,41,55)(H,42,52)(H,43,53)(H,44,54)/t19-,23-,24-,25-,26-,27-,31-/m0/s1
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| InChIKey |
LKHSZMKEKWOCCV-YAFIIORZSA-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