General Information of the Compound
| Compound ID |
CP0940792
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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)-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)-2-hydroxyphenylamino)-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 |
C68H99N19O19S
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| Molecular Weight |
1518.721
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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)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(O)c1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C68H99N19O19S/c1-38(2)25-49(66(104)79-47(61(70)99)15-24-107-6)81-67(105)51(28-43-30-71-37-75-43)78-55(91)32-74-68(106)60(39(3)4)83-62(100)40(5)76-65(103)50(26-42-29-72-45-10-8-7-9-44(42)45)82-64(102)48(13-14-53(69)89)80-63(101)41-11-12-46(52(88)27-41)77-54(90)31-73-56(92)33-84-16-18-85(34-57(93)94)20-22-87(36-59(97)98)23-21-86(19-17-84)35-58(95)96/h7-12,27,29-30,37-40,47-51,60,72,88H,13-26,28,31-36H2,1-6H3,(H2,69,89)(H2,70,99)(H,71,75)(H,73,92)(H,74,106)(H,76,103)(H,77,90)(H,78,91)(H,79,104)(H,80,101)(H,81,105)(H,82,102)(H,83,100)(H,93,94)(H,95,96)(H,97,98)/t40-,47-,48-,49-,50-,51-,60-/m0/s1
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| InChIKey |
DFQKQDPZGVXBEO-WJZUHFNKSA-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