General Information of the Compound
| Compound ID |
CP0734506
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| Compound Name |
(5S,8S,11S,14S,17S,20R,23S)-11-((1H-imidazol-5-yl)methyl)-14-((1H-indol-3-yl)methyl)-23-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-5-((R)-1-hydroxyethyl)-8-(hydroxymethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-1-amino-5,17-bis(4-hydroxybenzyl)-8-((R)-1-hydroxyethyl)-20-(mercaptomethyl)-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazahexacosan-26-oic acid
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| Structure |
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| Formula |
C72H89N17O20S2
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| Molecular Weight |
1576.737
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C72H89N17O20S2/c1-35(91)60(71(108)84-50(62(99)77-30-58(73)96)22-38-12-16-43(94)17-13-38)88-67(104)54(26-42-29-74-34-78-42)83-66(103)52(24-40-27-75-47-10-6-4-8-45(40)47)82-64(101)51(23-39-14-18-44(95)19-15-39)81-70(107)57(33-111)87-63(100)49(20-21-59(97)98)80-65(102)53(25-41-28-76-48-11-7-5-9-46(41)48)85-72(109)61(36(2)92)89-68(105)55(31-90)86-69(106)56(32-110)79-37(3)93/h4-19,27-29,34-36,49-57,60-61,75-76,90-92,94-95,110-111H,20-26,30-33H2,1-3H3,(H2,73,96)(H,74,78)(H,77,99)(H,79,93)(H,80,102)(H,81,107)(H,82,101)(H,83,103)(H,84,108)(H,85,109)(H,86,106)(H,87,100)(H,88,104)(H,89,105)(H,97,98)/t35-,36-,49+,50+,51+,52+,53+,54+,55+,56+,57+,60+,61+/m1/s1
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| InChIKey |
KMFSZOYCGYIVSI-AURONRIPSA-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