General Information of the Compound
| Compound ID |
CP0387793
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
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| Structure |
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| Formula |
C74H103N17O20S2
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| Molecular Weight |
1614.871
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N
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| InChI |
InChI=1S/C74H103N17O20S2/c1-40(77)62(98)79-36-59(97)80-56-38-112-113-39-57(74(110)111)89-70(106)55(37-92)88-73(109)61(42(3)94)91-69(105)53(33-45-21-11-6-12-22-45)87-72(108)60(41(2)93)90-64(100)49(24-14-16-30-76)81-65(101)52(34-46-25-27-47(95)28-26-46)84-66(102)50(31-43-17-7-4-8-18-43)83-67(103)51(32-44-19-9-5-10-20-44)85-68(104)54(35-58(78)96)86-63(99)48(82-71(56)107)23-13-15-29-75/h4-12,17-22,25-28,40-42,48-57,60-61,92-95H,13-16,23-24,29-39,75-77H2,1-3H3,(H2,78,96)(H,79,98)(H,80,97)(H,81,101)(H,82,107)(H,83,103)(H,84,102)(H,85,104)(H,86,99)(H,87,108)(H,88,109)(H,89,106)(H,90,100)(H,91,105)(H,110,111)/t40-,41+,42+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-/m0/s1
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| InChIKey |
QIXXUKXLULSIND-REMOFRLVSA-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