General Information of the Compound
| Compound ID |
CP0849710
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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-dodecaazatetracontan-40-oic acid
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| Structure |
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| Formula |
C83H117N19O21S2
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| Molecular Weight |
1781.095
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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)CCC(=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/C83H117N19O21S2/c1-44(103)67(100-72(114)55(28-30-61(85)105)93-78(120)68(81(3,4)124)99-65(109)32-33-66(110)111)77(119)96-59(40-50-42-90-53-20-12-11-19-52(50)53)75(117)92-56(29-31-62(86)106)73(115)101-69(82(5,6)125)79(121)97-57(38-46-23-26-51(123-8)27-24-46)74(116)94-58(39-47-22-25-48-17-9-10-18-49(48)37-47)76(118)102-83(7,34-14-15-35-84)80(122)98-54(21-13-16-36-89-45(2)104)71(113)95-60(41-63(87)107)70(112)91-43-64(88)108/h9-12,17-20,22-27,37,42,44,54-60,67-69,90,103,124-125H,13-16,21,28-36,38-41,43,84H2,1-8H3,(H2,85,105)(H2,86,106)(H2,87,107)(H2,88,108)(H,89,104)(H,91,112)(H,92,117)(H,93,120)(H,94,116)(H,95,113)(H,96,119)(H,97,121)(H,98,122)(H,99,109)(H,100,114)(H,101,115)(H,102,118)(H,110,111)/t44-,54+,55+,56+,57+,58+,59+,60+,67+,68-,69-,83+/m1/s1
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| InChIKey |
ZTYFAHJYJYEPMP-DNSOTVEHSA-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