General Information of the Compound
| Compound ID |
CP0490316
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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-[3-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propyldisulfanyl]propanoyl-methylamino]propanoate
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| Structure |
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| Formula |
C87H118ClN13O20S4
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| Molecular Weight |
1829.693
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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](Cc3ccccc3)NC2=O)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)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/C87H118ClN13O20S4/c1-49-23-21-31-70(118-10)87(116)44-69(119-85(115)99-87)50(2)76-86(6,121-76)71(43-73(106)101(8)67-40-56(37-49)41-68(117-9)74(67)88)120-84(114)51(3)100(7)72(105)32-36-123-122-35-22-34-90-61(38-54-24-13-11-14-25-54)78(108)96-65-47-124-125-48-66(82(112)95-64(46-102)52(4)103)97-83(113)75(53(5)104)98-77(107)60(30-19-20-33-89)92-80(110)63(42-57-45-91-59-29-18-17-28-58(57)59)94-79(109)62(93-81(65)111)39-55-26-15-12-16-27-55/h11-18,21,23-29,31,40-41,45,50-53,60-66,69-71,75-76,90-91,102-104,116H,19-20,22,30,32-39,42-44,46-48,89H2,1-10H3,(H,92,110)(H,93,111)(H,94,109)(H,95,112)(H,96,108)(H,97,113)(H,98,107)(H,99,115)/b31-21+,49-23+/t50-,51+,52-,53-,60+,61-,62+,63-,64-,65+,66+,69+,70-,71+,75+,76+,86-,87+/m1/s1
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| InChIKey |
RWCBZRUUNUWWBR-AZHIUIPESA-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