General Information of the Compound
| Compound ID |
CP0820399
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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)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-11-(4-aminobutyl)-21-mercapto-17-(4-methoxybenzyl)-11,21-dimethyl-14-(naphthalen-2-ylmethyl)-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 |
C81H115N19O19S2
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| Molecular Weight |
1723.059
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C81H115N19O19S2/c1-43(101)65(98-70(110)55(29-31-61(83)104)92-76(116)66(79(4,5)120)90-45(3)103)75(115)95-59(39-50-41-88-53-21-13-12-20-52(50)53)73(113)91-56(30-32-62(84)105)71(111)99-67(80(6,7)121)77(117)96-57(37-46-24-27-51(119-9)28-25-46)72(112)93-58(38-47-23-26-48-18-10-11-19-49(48)36-47)74(114)100-81(8,33-15-16-34-82)78(118)97-54(22-14-17-35-87-44(2)102)69(109)94-60(40-63(85)106)68(108)89-42-64(86)107/h10-13,18-21,23-28,36,41,43,54-60,65-67,88,101,120-121H,14-17,22,29-35,37-40,42,82H2,1-9H3,(H2,83,104)(H2,84,105)(H2,85,106)(H2,86,107)(H,87,102)(H,89,108)(H,90,103)(H,91,113)(H,92,116)(H,93,112)(H,94,109)(H,95,115)(H,96,117)(H,97,118)(H,98,110)(H,99,111)(H,100,114)/t43-,54+,55+,56+,57+,58+,59+,60+,65+,66-,67-,81+/m1/s1
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| InChIKey |
LNMYXJZYCKWHRI-MYXIDGKQSA-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