General Information of the Compound
| Compound ID |
CP0380894
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28R)-16-(4-aminobutyl)-10,22,25-tribenzyl-28-[[(2S)-5-carbamimidamido-2-[[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-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 |
C85H120N20O23S2
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| Molecular Weight |
1854.146
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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)[C@H](CCCNC(N)=N)NC(=O)COCCOCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1
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| InChI |
InChI=1S/C85H120N20O23S2/c1-53(107)74-83(124)97-64(42-56-20-9-4-10-21-56)79(120)98-66(49-106)81(122)100-68(84(125)126)52-130-129-51-67(99-75(116)60(25-15-27-90-85(87)88)92-70(109)50-128-39-38-127-37-28-89-69(108)45-102-29-31-103(46-71(110)111)33-35-105(48-73(114)115)36-34-104(32-30-102)47-72(112)113)82(123)95-63(41-55-18-7-3-8-19-55)77(118)94-62(40-54-16-5-2-6-17-54)78(119)96-65(43-57-44-91-59-23-12-11-22-58(57)59)80(121)93-61(76(117)101-74)24-13-14-26-86/h2-12,16-23,44,53,60-68,74,91,106-107H,13-15,24-43,45-52,86H2,1H3,(H,89,108)(H,92,109)(H,93,121)(H,94,118)(H,95,123)(H,96,119)(H,97,124)(H,98,120)(H,99,116)(H,100,122)(H,101,117)(H,110,111)(H,112,113)(H,114,115)(H,125,126)(H4,87,88,90)/t53-,60+,61+,62+,63+,64+,65-,66+,67+,68+,74+/m1/s1
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| InChIKey |
OSIAEQMANOYRHC-NPMQVKKYSA-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