General Information of the Compound
| Compound ID |
CP0927651
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| Compound Name |
2,2',2''-(10-(2-(3-((5S,8S,11S,17S,20S,23S,26S)-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-2-thia-6,9,12,15,18,21,24,27-octaazanonacosan-29-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C74H108N20O18S
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| Molecular Weight |
1597.867
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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)CN1CN(c2ccccc2)C2(CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)C1=O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C74H108N20O18S/c1-45(2)32-55(70(109)84-53(66(76)105)18-31-113-6)85-71(110)57(34-49-36-77-43-80-49)83-59(96)37-79-72(111)65(46(3)4)87-67(106)47(5)81-69(108)56(33-48-35-78-52-15-11-10-14-51(48)52)86-68(107)54(16-17-58(75)95)82-60(97)38-93-44-94(50-12-8-7-9-13-50)74(73(93)112)19-21-92(22-20-74)61(98)39-88-23-25-89(40-62(99)100)27-29-91(42-64(103)104)30-28-90(26-24-88)41-63(101)102/h7-15,35-36,43,45-47,53-57,65,78H,16-34,37-42,44H2,1-6H3,(H2,75,95)(H2,76,105)(H,77,80)(H,79,111)(H,81,108)(H,82,97)(H,83,96)(H,84,109)(H,85,110)(H,86,107)(H,87,106)(H,99,100)(H,101,102)(H,103,104)/t47-,53-,54-,55-,56-,57-,65-/m0/s1
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| InChIKey |
YHDVHTZQJDBGHH-DRKCNSCBSA-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