General Information of the Compound
| Compound ID |
CP0859688
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(2-amino-2-oxoethyl)-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 |
C78H108N18O19S2
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| Molecular Weight |
1665.963
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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](CC(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/C78H108N18O19S2/c1-39(64(82)103)85-67(106)56(36-59(80)101)89-65(104)51(22-16-17-31-83-41(3)98)93-75(114)76(5,6)96-71(110)54(34-44-23-26-45-18-12-13-19-46(45)32-44)88-68(107)53(33-43-24-27-48(115-11)28-25-43)91-74(113)63(78(9,10)117)95-66(105)52(29-30-58(79)100)87-69(108)55(35-47-38-84-50-21-15-14-20-49(47)50)90-72(111)61(40(2)97)94-70(109)57(37-60(81)102)92-73(112)62(77(7,8)116)86-42(4)99/h12-15,18-21,23-28,32,38-40,51-57,61-63,84,97,116-117H,16-17,22,29-31,33-37H2,1-11H3,(H2,79,100)(H2,80,101)(H2,81,102)(H2,82,103)(H,83,98)(H,85,106)(H,86,99)(H,87,108)(H,88,107)(H,89,104)(H,90,111)(H,91,113)(H,92,112)(H,93,114)(H,94,109)(H,95,105)(H,96,110)/t39-,40+,51-,52-,53-,54-,55-,56-,57-,61-,62+,63+/m0/s1
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| InChIKey |
AYQXYDYDDRMVRF-LHZMWMQISA-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