General Information of the Compound
| Compound ID |
CP0954552
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| Compound Name |
2,2',2''-(10-(2-(((1S,4r)-4-((5S,8S,11S,17S,20S,23S,26S,29S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28-octaoxo-30,30-diphenyl-2-thia-6,9,12,15,18,21,24,27-octaazatriacontan-29-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C82H117N19O18S
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| Molecular Weight |
1689.02
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(c1ccccc1)c1ccccc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C82H117N19O18S/c1-49(2)37-62(79(116)92-60(74(84)111)27-36-120-6)94-80(117)64(39-57-42-85-48-89-57)91-66(103)43-88-81(118)72(50(3)4)96-75(112)51(5)90-78(115)63(38-56-41-86-59-20-14-13-19-58(56)59)95-77(114)61(25-26-65(83)102)93-82(119)73(71(53-15-9-7-10-16-53)54-17-11-8-12-18-54)97-76(113)55-23-21-52(22-24-55)40-87-67(104)44-98-28-30-99(45-68(105)106)32-34-101(47-70(109)110)35-33-100(31-29-98)46-69(107)108/h7-20,41-42,48-52,55,60-64,71-73,86H,21-40,43-47H2,1-6H3,(H2,83,102)(H2,84,111)(H,85,89)(H,87,104)(H,88,118)(H,90,115)(H,91,103)(H,92,116)(H,93,119)(H,94,117)(H,95,114)(H,96,112)(H,97,113)(H,105,106)(H,107,108)(H,109,110)/t51-,52-,55-,60-,61-,62-,63-,64-,72-,73-/m0/s1
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| InChIKey |
QCZGPFBLNZTCDA-JQVSYZFESA-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