General Information of the Compound
| Compound ID |
CP0960288
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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)-17-(4-(2-aminoethoxy)benzyl)-21-mercapto-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 |
C80H113N19O19S2
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| Molecular Weight |
1709.032
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)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)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C80H113N19O19S2/c1-41(66(85)106)88-70(110)59(39-62(84)105)93-67(107)53(21-15-16-33-86-43(3)101)96-77(117)78(5,6)99-73(113)57(37-46-22-25-47-17-11-12-18-48(47)35-46)92-71(111)56(36-45-23-26-50(27-24-45)118-34-32-81)95-76(116)65(80(9,10)120)98-69(109)55(29-31-61(83)104)90-72(112)58(38-49-40-87-52-20-14-13-19-51(49)52)94-74(114)63(42(2)100)97-68(108)54(28-30-60(82)103)91-75(115)64(79(7,8)119)89-44(4)102/h11-14,17-20,22-27,35,40-42,53-59,63-65,87,100,119-120H,15-16,21,28-34,36-39,81H2,1-10H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,86,101)(H,88,110)(H,89,102)(H,90,112)(H,91,115)(H,92,111)(H,93,107)(H,94,114)(H,95,116)(H,96,117)(H,97,108)(H,98,109)(H,99,113)/t41-,42+,53-,54-,55-,56-,57-,58-,59-,63-,64+,65+/m0/s1
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| InChIKey |
UQKJSDDWMNIAAY-LOTDGYKPSA-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