General Information of the Compound
| Compound ID |
CP0940790
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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-phenyl-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 |
C76H113N19O18S
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| Molecular Weight |
1612.922
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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](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C76H113N19O18S/c1-45(2)32-57(73(110)86-55(68(78)105)22-31-114-6)89-75(112)60(35-52-38-79-44-83-52)85-62(97)39-82-76(113)67(46(3)4)91-69(106)47(5)84-72(109)59(34-51-37-80-54-15-11-10-14-53(51)54)90-71(108)56(20-21-61(77)96)87-74(111)58(33-48-12-8-7-9-13-48)88-70(107)50-18-16-49(17-19-50)36-81-63(98)40-92-23-25-93(41-64(99)100)27-29-95(43-66(103)104)30-28-94(26-24-92)42-65(101)102/h7-15,37-38,44-47,49-50,55-60,67,80H,16-36,39-43H2,1-6H3,(H2,77,96)(H2,78,105)(H,79,83)(H,81,98)(H,82,113)(H,84,109)(H,85,97)(H,86,110)(H,87,111)(H,88,107)(H,89,112)(H,90,108)(H,91,106)(H,99,100)(H,101,102)(H,103,104)/t47-,49-,50-,55-,56-,57-,58-,59-,60-,67-/m0/s1
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| InChIKey |
JOFDKVDQOFSSPJ-JIFYJGIBSA-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