General Information of the Compound
| Compound ID |
CP0544661
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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-[3-[[(2R)-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-hydroxypropyl]disulfanyl]propanoyl-methylamino]propanoate
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| Structure |
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| Formula |
C83H110ClN13O20S4
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| Molecular Weight |
1773.585
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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)CCSSC[C@@H](CO)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@@]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/C83H110ClN13O20S4/c1-45-18-17-24-66(114-9)83(112)39-65(115-81(111)95-83)46(2)72-82(5,117-72)67(38-69(102)97(7)63-35-51(32-45)36-64(113-8)70(63)84)116-80(110)47(3)96(6)68(101)29-31-118-119-42-53(41-98)88-77(107)61-43-120-121-44-62(92-73(103)56(86)33-49-19-11-10-12-20-49)78(108)90-59(34-50-25-27-54(100)28-26-50)75(105)91-60(37-52-40-87-57-22-14-13-21-55(52)57)76(106)89-58(23-15-16-30-85)74(104)94-71(48(4)99)79(109)93-61/h10-14,17-22,24-28,35-36,40,46-48,53,56,58-62,65-67,71-72,87,98-100,112H,15-16,23,29-34,37-39,41-44,85-86H2,1-9H3,(H,88,107)(H,89,106)(H,90,108)(H,91,105)(H,92,103)(H,93,109)(H,94,104)(H,95,111)/b24-17+,45-18+/t46-,47+,48-,53-,56-,58+,59+,60-,61+,62+,65+,66-,67+,71+,72+,82-,83+/m1/s1
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| InChIKey |
QSJHRBXNDXPTNP-LZIQLZFJSA-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