General Information of the Compound
| Compound ID |
CP0888491
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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-30-hydroxy-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-octaazatriacontan-29-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C70H109N19O19S
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| Molecular Weight |
1552.823
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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](CO)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/C70H109N19O19S/c1-40(2)27-51(67(105)80-49(62(72)100)17-26-109-6)82-68(106)53(29-46-32-73-39-77-46)79-56(92)33-76-70(108)61(41(3)4)85-63(101)42(5)78-66(104)52(28-45-31-74-48-10-8-7-9-47(45)48)83-65(103)50(15-16-55(71)91)81-69(107)54(38-90)84-64(102)44-13-11-43(12-14-44)30-75-57(93)34-86-18-20-87(35-58(94)95)22-24-89(37-60(98)99)25-23-88(21-19-86)36-59(96)97/h7-10,31-32,39-44,49-54,61,74,90H,11-30,33-38H2,1-6H3,(H2,71,91)(H2,72,100)(H,73,77)(H,75,93)(H,76,108)(H,78,104)(H,79,92)(H,80,105)(H,81,107)(H,82,106)(H,83,103)(H,84,102)(H,85,101)(H,94,95)(H,96,97)(H,98,99)/t42-,43-,44-,49-,50-,51-,52-,53-,54-,61-/m0/s1
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| InChIKey |
RWQSBUGAWRKQRK-WUADQVQDSA-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