General Information of the Compound
| Compound ID |
CP0953910
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| Compound Name |
(5S,8S,11S,14S,17S,20R,23S,26S,29S,32S,35R)-26-((1H-indol-3-yl)methyl)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-23,32-bis(3-amino-3-oxopropyl)-11-(4-aminobutyl)-29-((R)-1-hydroxyethyl)-20,35-bis(2-mercaptopropan-2-yl)-17-(4-methoxybenzyl)-11-methyl-14-(naphthalen-2-ylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazahentetracontan-41-oic acid
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| Structure |
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| Formula |
C84H119N19O21S2
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| Molecular Weight |
1795.122
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C84H119N19O21S2/c1-45(104)68(101-73(115)56(31-33-62(86)106)94-79(121)69(82(3,4)125)100-66(110)23-17-24-67(111)112)78(120)97-60(41-51-43-91-54-21-12-11-20-53(51)54)76(118)93-57(32-34-63(87)107)74(116)102-70(83(5,6)126)80(122)98-58(39-47-26-29-52(124-8)30-27-47)75(117)95-59(40-48-25-28-49-18-9-10-19-50(49)38-48)77(119)103-84(7,35-14-15-36-85)81(123)99-55(22-13-16-37-90-46(2)105)72(114)96-61(42-64(88)108)71(113)92-44-65(89)109/h9-12,18-21,25-30,38,43,45,55-61,68-70,91,104,125-126H,13-17,22-24,31-37,39-42,44,85H2,1-8H3,(H2,86,106)(H2,87,107)(H2,88,108)(H2,89,109)(H,90,105)(H,92,113)(H,93,118)(H,94,121)(H,95,117)(H,96,114)(H,97,120)(H,98,122)(H,99,123)(H,100,110)(H,101,115)(H,102,116)(H,103,119)(H,111,112)/t45-,55+,56+,57+,58+,59+,60+,61+,68+,69-,70-,84+/m1/s1
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| InChIKey |
ZYCIVYQASFLEGG-GCTQOAMUSA-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