General Information of the Compound
| Compound ID |
CP0935715
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((5S,8S,11S,14S,17S,20R)-14-((1H-indol-3-yl)methyl)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-17-(4-hydroxybenzyl)-11-isopentyl-21-mercapto-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazahenicosan-20-yl)pentanediamide
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| Structure |
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| Formula |
C74H103N19O19S2
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| Molecular Weight |
1626.886
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C74H103N19O19S2/c1-37(2)17-22-50(66(104)84-49(16-10-11-27-79-39(4)95)65(103)90-56(31-61(77)100)64(102)82-34-62(78)101)85-70(108)54(29-42-32-80-47-14-8-6-12-45(42)47)89-69(107)53(28-41-18-20-44(97)21-19-41)88-73(111)58(36-114)92-67(105)51(23-25-59(75)98)86-71(109)55(30-43-33-81-48-15-9-7-13-46(43)48)91-74(112)63(38(3)94)93-68(106)52(24-26-60(76)99)87-72(110)57(35-113)83-40(5)96/h6-9,12-15,18-21,32-33,37-38,49-58,63,80-81,94,97,113-114H,10-11,16-17,22-31,34-36H2,1-5H3,(H2,75,98)(H2,76,99)(H2,77,100)(H2,78,101)(H,79,95)(H,82,102)(H,83,96)(H,84,104)(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,89,107)(H,90,103)(H,91,112)(H,92,105)(H,93,106)/t38-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,63+/m1/s1
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| InChIKey |
YLSUKUGSDAMIIZ-OPZSDVTISA-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