General Information of the Compound
| Compound ID |
CP0387937
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28R)-16-(4-aminobutyl)-10,22,25-tribenzyl-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-28-[[2-[[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
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| Structure |
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| Formula |
C81H111N17O23S2
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| Molecular Weight |
1755.009
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1
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| InChI |
InChI=1S/C81H111N17O23S2/c1-51(100)72-80(117)91-61(39-54-19-9-4-10-20-54)76(113)92-63(47-99)78(115)93-65(81(118)119)50-123-122-49-64(86-66(101)42-85-68(103)48-121-36-35-120-34-25-83-67(102)43-95-26-28-96(44-69(104)105)30-32-98(46-71(108)109)33-31-97(29-27-95)45-70(106)107)79(116)89-60(38-53-17-7-3-8-18-53)74(111)88-59(37-52-15-5-2-6-16-52)75(112)90-62(40-55-41-84-57-22-12-11-21-56(55)57)77(114)87-58(73(110)94-72)23-13-14-24-82/h2-12,15-22,41,51,58-65,72,84,99-100H,13-14,23-40,42-50,82H2,1H3,(H,83,102)(H,85,103)(H,86,101)(H,87,114)(H,88,111)(H,89,116)(H,90,112)(H,91,117)(H,92,113)(H,93,115)(H,94,110)(H,104,105)(H,106,107)(H,108,109)(H,118,119)/t51-,58+,59+,60+,61+,62-,63+,64+,65+,72+/m1/s1
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| InChIKey |
BAKKGNVIBVRHQE-UOAPYMMUSA-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: PT00930, Somatostatin receptor type 1
Protein ID: PT01505, Somatostatin receptor type 2
Protein ID: PT01693, Somatostatin receptor type 3
Protein ID: PT01398, Somatostatin receptor type 4
Protein ID: PT01196, Somatostatin receptor type 5