General Information of the Compound
| Compound ID |
CP0952948
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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-((2S,5S,8S,14S,17S,20R)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-21-mercapto-17-(4-methoxybenzyl)-2,11,11,21-tetramethyl-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 |
C79H110N18O19S2
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| Molecular Weight |
1679.99
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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)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)cc1
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| InChI |
InChI=1S/C79H110N18O19S2/c1-40(65(83)104)86-69(108)58(38-61(82)103)91-66(105)52(22-16-17-33-84-42(3)99)94-76(115)77(5,6)97-72(111)56(36-45-23-26-46-18-12-13-19-47(46)34-45)90-70(109)55(35-44-24-27-49(116-11)28-25-44)93-75(114)64(79(9,10)118)96-68(107)54(30-32-60(81)102)88-71(110)57(37-48-39-85-51-21-15-14-20-50(48)51)92-73(112)62(41(2)98)95-67(106)53(29-31-59(80)101)89-74(113)63(78(7,8)117)87-43(4)100/h12-15,18-21,23-28,34,39-41,52-58,62-64,85,98,117-118H,16-17,22,29-33,35-38H2,1-11H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,104)(H,84,99)(H,86,108)(H,87,100)(H,88,110)(H,89,113)(H,90,109)(H,91,105)(H,92,112)(H,93,114)(H,94,115)(H,95,106)(H,96,107)(H,97,111)/t40-,41+,52-,53-,54-,55-,56-,57-,58-,62-,63+,64+/m0/s1
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| InChIKey |
AIZNEMRSYINAOL-WHLYNDGMSA-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