General Information of the Compound
| Compound ID |
CP0751053
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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-(2-mercaptopropan-2-yl)-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)-11-(4-aminobutyl)-17-(4-hydroxybenzyl)-21-mercapto-11,21-dimethyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazadocosan-20-yl)pentanediamide
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| Structure |
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| Formula |
C78H112N20O19S2
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| Molecular Weight |
1698.009
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](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](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C78H112N20O19S2/c1-40(99)62(96-67(109)52(26-28-58(80)103)90-73(115)63(76(4,5)118)88-42(3)101)72(114)93-55(34-44-37-85-49-19-11-9-17-47(44)49)70(112)89-53(27-29-59(81)104)68(110)97-64(77(6,7)119)74(116)94-54(33-43-22-24-46(102)25-23-43)69(111)91-56(35-45-38-86-50-20-12-10-18-48(45)50)71(113)98-78(8,30-14-15-31-79)75(117)95-51(21-13-16-32-84-41(2)100)66(108)92-57(36-60(82)105)65(107)87-39-61(83)106/h9-12,17-20,22-25,37-38,40,51-57,62-64,85-86,99,102,118-119H,13-16,21,26-36,39,79H2,1-8H3,(H2,80,103)(H2,81,104)(H2,82,105)(H2,83,106)(H,84,100)(H,87,107)(H,88,101)(H,89,112)(H,90,115)(H,91,111)(H,92,108)(H,93,114)(H,94,116)(H,95,117)(H,96,109)(H,97,110)(H,98,113)/t40-,51+,52+,53+,54+,55+,56+,57+,62+,63-,64-,78+/m1/s1
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| InChIKey |
GVNVFTNAFASRTI-UYXAQDBLSA-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