General Information of the Compound
| Compound ID |
CP0872672
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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(2-mercaptopropan-2-yl)-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 |
C75H104N18O20S2
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| Molecular Weight |
1641.897
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| Canonical SMILES |
CC(=O)N[C@H](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](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(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C75H104N18O20S2/c1-36(2)32-75(9,72(113)90-49(24-27-58(101)102)63(104)87-53(31-56(78)99)62(103)82-35-57(79)100)93-68(109)52(30-41-34-81-46-17-13-11-15-44(41)46)86-66(107)50(28-39-18-20-42(96)21-19-39)89-71(112)61(74(7,8)115)92-65(106)48(23-26-55(77)98)84-67(108)51(29-40-33-80-45-16-12-10-14-43(40)45)88-69(110)59(37(3)94)91-64(105)47(22-25-54(76)97)85-70(111)60(73(5,6)114)83-38(4)95/h10-21,33-34,36-37,47-53,59-61,80-81,94,96,114-115H,22-32,35H2,1-9H3,(H2,76,97)(H2,77,98)(H2,78,99)(H2,79,100)(H,82,103)(H,83,95)(H,84,108)(H,85,111)(H,86,107)(H,87,104)(H,88,110)(H,89,112)(H,90,113)(H,91,105)(H,92,106)(H,93,109)(H,101,102)/t37-,47+,48+,49+,50+,51+,52+,53+,59+,60-,61-,75+/m1/s1
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| InChIKey |
GICSNKOUACSLDL-BZNBEGEMSA-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