General Information of the Compound
| Compound ID |
CP0894361
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13,25-bis((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-28-isobutyl-4,19-bis(mercaptomethyl)-28-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C71H96N18O20S2
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| Molecular Weight |
1585.789
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=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@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C71H96N18O20S2/c1-34(2)28-71(5,70(109)87-47(20-23-58(97)98)62(101)84-51(27-56(74)95)60(99)78-31-57(75)96)89-68(107)50(26-39-30-77-44-13-9-7-11-42(39)44)83-64(103)48(24-37-14-16-40(92)17-15-37)82-67(106)53(33-111)86-61(100)45(18-21-54(72)93)80-65(104)49(25-38-29-76-43-12-8-6-10-41(38)43)85-69(108)59(35(3)90)88-63(102)46(19-22-55(73)94)81-66(105)52(32-110)79-36(4)91/h6-17,29-30,34-35,45-53,59,76-77,90,92,110-111H,18-28,31-33H2,1-5H3,(H2,72,93)(H2,73,94)(H2,74,95)(H2,75,96)(H,78,99)(H,79,91)(H,80,104)(H,81,105)(H,82,106)(H,83,103)(H,84,101)(H,85,108)(H,86,100)(H,87,109)(H,88,102)(H,89,107)(H,97,98)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+,71+/m1/s1
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| InChIKey |
WTKZOUGBIUTFGD-OXBHSMOPSA-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