General Information of the Compound
| Compound ID |
CP0850912
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| Compound Name |
2,2',2''-(10-((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)-29-(4-benzoylbenzyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,31,40-decaoxo-33,36-dioxa-2-thia-6,9,12,15,18,21,24,27,30,39-decaazahentetracontan-41-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C81H115N19O21S
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| Molecular Weight |
1722.99
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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](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C81H115N19O21S/c1-49(2)36-61(78(116)92-59(74(83)112)22-35-122-6)94-80(118)64(39-56-41-84-48-88-56)90-66(102)42-87-81(119)72(50(3)4)96-75(113)51(5)89-77(115)63(38-55-40-86-58-15-11-10-14-57(55)58)95-76(114)60(20-21-65(82)101)93-79(117)62(37-52-16-18-54(19-17-52)73(111)53-12-8-7-9-13-53)91-68(104)47-121-34-33-120-32-23-85-67(103)43-97-24-26-98(44-69(105)106)28-30-100(46-71(109)110)31-29-99(27-25-97)45-70(107)108/h7-19,40-41,48-51,59-64,72,86H,20-39,42-47H2,1-6H3,(H2,82,101)(H2,83,112)(H,84,88)(H,85,103)(H,87,119)(H,89,115)(H,90,102)(H,91,104)(H,92,116)(H,93,117)(H,94,118)(H,95,114)(H,96,113)(H,105,106)(H,107,108)(H,109,110)/t51-,59-,60-,61-,62-,63-,64-,72-/m0/s1
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| InChIKey |
ZZZWJIHRTVQZEI-WKNVOULBSA-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