General Information of the Compound
| Compound ID |
CP0552528
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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)-3-amino-2-[[(4R,7S,10S,13R,16S,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-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]propanoyl-methylamino]propanoate
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| Structure |
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| Formula |
C90H123ClN16O21S4
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| Molecular Weight |
1928.786
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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](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](CCCCNC(=O)NCCCCCCN)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/C90H123ClN16O21S4/c1-50-22-21-28-71(125-9)90(123)45-70(126-88(122)105-90)51(2)77-89(5,128-77)72(44-74(111)107(7)68-41-56(38-50)42-69(124-8)75(68)91)127-86(120)52(3)106(6)73(110)33-37-129-130-47-65(78(94)112)101-84(118)67-49-132-131-48-66(102-79(113)60(93)39-54-23-13-12-14-24-54)83(117)99-63(40-55-29-31-58(109)32-30-55)81(115)100-64(43-57-46-97-61-26-16-15-25-59(57)61)82(116)98-62(80(114)104-76(53(4)108)85(119)103-67)27-17-20-36-96-87(121)95-35-19-11-10-18-34-92/h12-16,21-26,28-32,41-42,46,51-53,60,62-67,70-72,76-77,97,108-109,123H,10-11,17-20,27,33-40,43-45,47-49,92-93H2,1-9H3,(H2,94,112)(H,98,116)(H,99,117)(H,100,115)(H,101,118)(H,102,113)(H,103,119)(H,104,114)(H,105,122)(H2,95,96,121)/b28-21+,50-22+/t51-,52+,53-,60-,62+,63+,64-,65+,66+,67+,70+,71-,72+,76+,77+,89-,90+/m1/s1
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| InChIKey |
IVUJYKMCAYKZQP-BOLKIBJUSA-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