General Information of the Compound
| Compound ID |
CP0850918
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| Compound Name |
2,2',2''-(10-(2-(2-(4-((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)phenylamino)-2-oxoethylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C69H101N19O18S
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| Molecular Weight |
1516.749
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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)Cc1ccc(NC(=O)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/C69H101N19O18S/c1-40(2)27-51(67(104)81-49(63(71)100)17-26-107-6)82-68(105)53(30-46-32-72-39-76-46)80-57(92)34-75-69(106)62(41(3)4)84-64(101)42(5)77-66(103)52(29-44-31-73-48-10-8-7-9-47(44)48)83-65(102)50(15-16-54(70)89)79-55(90)28-43-11-13-45(14-12-43)78-56(91)33-74-58(93)35-85-18-20-86(36-59(94)95)22-24-88(38-61(98)99)25-23-87(21-19-85)37-60(96)97/h7-14,31-32,39-42,49-53,62,73H,15-30,33-38H2,1-6H3,(H2,70,89)(H2,71,100)(H,72,76)(H,74,93)(H,75,106)(H,77,103)(H,78,91)(H,79,90)(H,80,92)(H,81,104)(H,82,105)(H,83,102)(H,84,101)(H,94,95)(H,96,97)(H,98,99)/t42-,49-,50-,51-,52-,53-,62-/m0/s1
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| InChIKey |
VJHUIPCKCVFXMX-KJYJWOOFSA-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