General Information of the Compound
| Compound ID |
CP0544253
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| Compound Name |
(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[[3-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propylamino]-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-hydroxybutanoic acid
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| Structure |
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| Formula |
C87H116ClN13O22S4
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| Molecular Weight |
1859.675
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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)CCSSCCCN[C@H](Cc2ccccc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(O)=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/C87H116ClN13O22S4/c1-47-20-18-26-68(120-10)87(118)43-67(121-85(117)99-87)48(2)75-86(6,123-75)69(42-71(106)101(8)65-39-54(36-47)40-66(119-9)72(65)88)122-84(116)49(3)100(7)70(105)31-35-125-124-34-19-33-90-60(37-52-21-12-11-13-22-52)77(108)95-63-45-126-127-46-64(81(112)98-74(51(5)103)83(114)115)96-82(113)73(50(4)102)97-76(107)59(25-16-17-32-89)92-79(110)62(41-55-44-91-58-24-15-14-23-57(55)58)94-78(109)61(93-80(63)111)38-53-27-29-56(104)30-28-53/h11-15,18,20-24,26-30,39-40,44,48-51,59-64,67-69,73-75,90-91,102-104,118H,16-17,19,25,31-38,41-43,45-46,89H2,1-10H3,(H,92,110)(H,93,111)(H,94,109)(H,95,108)(H,96,113)(H,97,107)(H,98,112)(H,99,117)(H,114,115)/b26-18+,47-20+/t48-,49+,50-,51-,59+,60-,61+,62-,63+,64+,67+,68-,69+,73+,74+,75+,86-,87+/m1/s1
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| InChIKey |
QLWRQKSXJVSFKN-USWSJUATSA-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