General Information of the Compound
| Compound ID |
CP0820394
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| Compound Name |
(S)-N1-((5S,8S,11S,14S,17S,20R)-14-((1H-indol-3-yl)methyl)-1-amino-5,8-bis(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)-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)pentanediamide
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| Structure |
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| Formula |
C70H95N19O19S2
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| Molecular Weight |
1570.778
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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@@H](CCC(C)C)C(=O)N[C@@H](CC(N)=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/C70H95N19O19S2/c1-33(2)13-18-44(61(99)86-51(27-57(74)96)67(105)85-50(26-56(73)95)60(98)78-30-58(75)97)80-65(103)48(24-37-28-76-42-11-7-5-9-40(37)42)84-64(102)47(23-36-14-16-39(92)17-15-36)83-69(107)53(32-110)88-62(100)45(19-21-54(71)93)81-66(104)49(25-38-29-77-43-12-8-6-10-41(38)43)87-70(108)59(34(3)90)89-63(101)46(20-22-55(72)94)82-68(106)52(31-109)79-35(4)91/h5-12,14-17,28-29,33-34,44-53,59,76-77,90,92,109-110H,13,18-27,30-32H2,1-4H3,(H2,71,93)(H2,72,94)(H2,73,95)(H2,74,96)(H2,75,97)(H,78,98)(H,79,91)(H,80,103)(H,81,104)(H,82,106)(H,83,107)(H,84,102)(H,85,105)(H,86,99)(H,87,108)(H,88,100)(H,89,101)/t34-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1
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| InChIKey |
XLCGEVOFCXBMHK-RNLUVVLZSA-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