General Information of the Compound
| Compound ID |
CP0850923
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| Compound Name |
2,2',2''-(10-(2-(4-(3-((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)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-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 |
C73H106N20O18S
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| Molecular Weight |
1583.84
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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)Cn1c(=O)n(C2CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)c2ccccc21)C(C)C)C(N)=O
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| InChI |
InChI=1S/C73H106N20O18S/c1-43(2)31-53(70(108)83-51(66(75)104)19-30-112-6)84-71(109)55(33-47-35-76-42-79-47)82-59(95)36-78-72(110)65(44(3)4)86-67(105)45(5)80-69(107)54(32-46-34-77-50-12-8-7-11-49(46)50)85-68(106)52(15-16-58(74)94)81-60(96)37-92-56-13-9-10-14-57(56)93(73(92)111)48-17-20-91(21-18-48)61(97)38-87-22-24-88(39-62(98)99)26-28-90(41-64(102)103)29-27-89(25-23-87)40-63(100)101/h7-14,34-35,42-45,48,51-55,65,77H,15-33,36-41H2,1-6H3,(H2,74,94)(H2,75,104)(H,76,79)(H,78,110)(H,80,107)(H,81,96)(H,82,95)(H,83,108)(H,84,109)(H,85,106)(H,86,105)(H,98,99)(H,100,101)(H,102,103)/t45-,51-,52-,53-,54-,55-,65-/m0/s1
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| InChIKey |
QSSQSALZTGEXBT-ARTAVBMCSA-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