General Information of the Compound
| Compound ID |
CP0811983
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| Compound Name |
(5S,8S,11S,14S,17S,20R,23S,26S,29S)-11-((1H-imidazol-5-yl)methyl)-14,26-bis((1H-indol-3-yl)methyl)-29-((2S,3R)-2-((R)-2-acetamido-3-mercaptopropanamido)-3-hydroxybutanamido)-1-amino-23-(4-aminobutyl)-5-benzyl-17-(4-hydroxybenzyl)-8-((R)-1-hydroxyethyl)-20-(mercaptomethyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,9,12,15,18,21,24,27-nonaazahentriacontan-31-oic acid
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| Structure |
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| Formula |
C74H94N18O18S2
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| Molecular Weight |
1587.808
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)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](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C74H94N18O18S2/c1-38(93)62(73(109)88-52(64(100)80-34-60(76)97)25-41-13-5-4-6-14-41)91-70(106)56(29-45-33-77-37-81-45)87-68(104)55(28-44-32-79-50-18-10-8-16-48(44)50)85-66(102)53(26-42-20-22-46(96)23-21-42)84-71(107)59(36-112)90-65(101)51(19-11-12-24-75)83-67(103)54(27-43-31-78-49-17-9-7-15-47(43)49)86-69(105)57(30-61(98)99)89-74(110)63(39(2)94)92-72(108)58(35-111)82-40(3)95/h4-10,13-18,20-23,31-33,37-39,51-59,62-63,78-79,93-94,96,111-112H,11-12,19,24-30,34-36,75H2,1-3H3,(H2,76,97)(H,77,81)(H,80,100)(H,82,95)(H,83,103)(H,84,107)(H,85,102)(H,86,105)(H,87,104)(H,88,109)(H,89,110)(H,90,101)(H,91,106)(H,92,108)(H,98,99)/t38-,39-,51+,52+,53+,54+,55+,56+,57+,58+,59+,62+,63+/m1/s1
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| InChIKey |
RPZCCFTWZXFIMD-MPSHCLEKSA-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