General Information of the Compound
| Compound ID |
CP0558151
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| Compound Name |
[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
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| Structure |
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| Formula |
C86H115ClN14O20S4
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| Molecular Weight |
1828.665
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| Canonical SMILES |
CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSC[C@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)C(N)=O)[C@@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
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| InChI |
InChI=1S/C86H115ClN14O20S4/c1-46-20-19-26-67(118-11)86(116)41-66(119-83(115)99-86)47(2)73-85(7,121-73)68(40-70(105)101(9)64-37-52(34-46)38-65(117-10)71(64)87)120-82(114)48(3)100(8)69(104)31-32-84(5,6)125-124-43-61(74(90)106)95-80(112)63-45-123-122-44-62(96-75(107)56(89)35-50-21-13-12-14-22-50)79(111)93-59(36-51-27-29-54(103)30-28-51)77(109)94-60(39-53-42-91-57-24-16-15-23-55(53)57)78(110)92-58(25-17-18-33-88)76(108)98-72(49(4)102)81(113)97-63/h12-16,19-24,26-30,37-38,42,47-49,56,58-63,66-68,72-73,91,102-103,116H,17-18,25,31-36,39-41,43-45,88-89H2,1-11H3,(H2,90,106)(H,92,110)(H,93,111)(H,94,109)(H,95,112)(H,96,107)(H,97,113)(H,98,108)(H,99,115)/b26-19+,46-20+/t47-,48+,49-,56-,58+,59+,60-,61+,62+,63+,66+,67-,68+,72+,73+,85-,86+/m1/s1
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| InChIKey |
ZOBGAURMTNEBPC-YHLQSZPSSA-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