General Information of the Compound
| Compound ID |
CP0966246
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| Compound Name |
2,2',2''-(10-(2-(4-(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-3,4-dihydroquinazolin-6-yl)piperazin-1-yl)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C73H105N21O18S
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| Molecular Weight |
1596.839
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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)Cn1cnc2ccc(N3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc2c1=O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C73H105N21O18S/c1-43(2)29-55(70(109)84-53(66(75)105)15-28-113-6)85-71(110)57(31-47-34-76-41-79-47)83-59(96)35-78-72(111)65(44(3)4)87-67(106)45(5)81-69(108)56(30-46-33-77-51-10-8-7-9-49(46)51)86-68(107)54(13-14-58(74)95)82-60(97)36-94-42-80-52-12-11-48(32-50(52)73(94)112)92-24-26-93(27-25-92)61(98)37-88-16-18-89(38-62(99)100)20-22-91(40-64(103)104)23-21-90(19-17-88)39-63(101)102/h7-12,32-34,41-45,53-57,65,77H,13-31,35-40H2,1-6H3,(H2,74,95)(H2,75,105)(H,76,79)(H,78,111)(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)/t45-,53-,54-,55-,56-,57-,65-/m0/s1
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| InChIKey |
HMVACUVLLXEMAE-GLSSZPEYSA-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