General Information of the Compound
| Compound ID |
CP0940789
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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)piperazin-1-yl)ethylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C67H106N20O17S
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| Molecular Weight |
1495.775
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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(CCNC(=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/C67H106N20O17S/c1-41(2)29-50(65(102)78-48(61(69)98)13-28-105-6)79-66(103)52(31-45-33-70-40-74-45)77-54(89)34-73-67(104)60(42(3)4)81-62(99)43(5)75-64(101)51(30-44-32-72-47-10-8-7-9-46(44)47)80-63(100)49(11-12-53(68)88)76-56(91)36-84-18-16-82(17-19-84)15-14-71-55(90)35-83-20-22-85(37-57(92)93)24-26-87(39-59(96)97)27-25-86(23-21-83)38-58(94)95/h7-10,32-33,40-43,48-52,60,72H,11-31,34-39H2,1-6H3,(H2,68,88)(H2,69,98)(H,70,74)(H,71,90)(H,73,104)(H,75,101)(H,76,91)(H,77,89)(H,78,102)(H,79,103)(H,80,100)(H,81,99)(H,92,93)(H,94,95)(H,96,97)/t43-,48-,49-,50-,51-,52-,60-/m0/s1
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| InChIKey |
VSBYFTODSOFZKG-DNCOJZTMSA-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
Protein ID: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor