General Information of the Compound
| Compound ID |
CP0410319
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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-(4-methyl-1,4-diazepane-1-carbonyl)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 |
C41H62N10O10S2
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| Molecular Weight |
919.141
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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]1C(=O)N1CCCN(C)CC1
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| InChI |
InChI=1S/C41H62N10O10S2/c1-4-24(2)35-39(59)45-27(12-13-32(42)53)36(56)46-29(22-33(43)54)37(57)47-30(40(60)51-17-5-7-31(51)41(61)50-16-6-15-49(3)18-19-50)23-63-62-20-14-34(55)44-28(38(58)48-35)21-25-8-10-26(52)11-9-25/h8-11,24,27-31,35,52H,4-7,12-23H2,1-3H3,(H2,42,53)(H2,43,54)(H,44,55)(H,45,59)(H,46,56)(H,47,57)(H,48,58)/t24-,27-,28-,29-,30-,31-,35-/m0/s1
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| InChIKey |
XGMIVBJAJLUPQK-SDBWTMPISA-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