General Information of the Compound
| Compound ID |
CP0903662
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| Compound Name |
2,2',2''-(10-(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)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 |
C65H101N19O17S
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| Molecular Weight |
1452.706
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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)CN1CCN(C(=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/C65H101N19O17S/c1-39(2)27-48(63(99)75-46(59(67)95)13-26-102-6)76-64(100)50(29-43-31-68-38-71-43)74-52(86)32-70-65(101)58(40(3)4)78-60(96)41(5)72-62(98)49(28-42-30-69-45-10-8-7-9-44(42)45)77-61(97)47(11-12-51(66)85)73-53(87)33-79-22-24-84(25-23-79)54(88)34-80-14-16-81(35-55(89)90)18-20-83(37-57(93)94)21-19-82(17-15-80)36-56(91)92/h7-10,30-31,38-41,46-50,58,69H,11-29,32-37H2,1-6H3,(H2,66,85)(H2,67,95)(H,68,71)(H,70,101)(H,72,98)(H,73,87)(H,74,86)(H,75,99)(H,76,100)(H,77,97)(H,78,96)(H,89,90)(H,91,92)(H,93,94)/t41-,46-,47-,48-,49-,50-,58-/m0/s1
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| InChIKey |
JCWKJVKOTDXHSO-HIROZZFNSA-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