General Information of the Compound
| Compound ID |
CP0959842
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| Compound Name |
2,2',2''-(10-(2-((S)-1-(((1S,4S)-4-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-29-amino-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,29-octaoxo-2-thia-6,9,12,15,18,21,24-heptaazanonacosan-26-ylcarbamoyl)cyclohexyl)methylamino)-3-(4-benzoylphenyl)-1-oxopropan-2-ylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C83H117N19O19S
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| Molecular Weight |
1717.03
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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]1CC[C@H](CNC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=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/C83H117N19O19S/c1-49(2)36-63(81(119)94-61(75(85)113)26-35-122-6)96-82(120)66(39-58-42-86-48-90-58)92-68(104)43-89-83(121)73(50(3)4)98-76(114)51(5)91-80(118)65(38-57-41-87-60-15-11-10-14-59(57)60)97-79(117)62(24-25-67(84)103)95-77(115)56-22-18-53(19-23-56)40-88-78(116)64(37-52-16-20-55(21-17-52)74(112)54-12-8-7-9-13-54)93-69(105)44-99-27-29-100(45-70(106)107)31-33-102(47-72(110)111)34-32-101(30-28-99)46-71(108)109/h7-17,20-21,41-42,48-51,53,56,61-66,73,87H,18-19,22-40,43-47H2,1-6H3,(H2,84,103)(H2,85,113)(H,86,90)(H,88,116)(H,89,121)(H,91,118)(H,92,104)(H,93,105)(H,94,119)(H,95,115)(H,96,120)(H,97,117)(H,98,114)(H,106,107)(H,108,109)(H,110,111)/t51-,53-,56-,61-,62-,63-,64-,65-,66-,73-/m0/s1
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| InChIKey |
KWAOWJFMHWINLQ-ILRDEDCCSA-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