General Information of the Compound
| Compound ID |
CP0398954
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19-(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-(1H-indol-3-ylmethyl)-34-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 |
C73H97N17O19S2
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| Molecular Weight |
1580.813
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=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](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O
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| InChI |
InChI=1S/C73H97N17O19S2/c1-38(75)61(96)78-34-58(95)80-55-36-110-111-37-56(73(108)109)88-69(104)54(35-91)87-72(107)60(41(4)93)90-68(103)51(30-44-22-12-7-13-23-44)86-71(106)59(40(3)92)89-63(98)48(26-16-17-27-74)81-66(101)52(31-45-33-77-47-25-15-14-24-46(45)47)85-65(100)50(29-43-20-10-6-11-21-43)83-64(99)49(28-42-18-8-5-9-19-42)84-67(102)53(32-57(76)94)82-62(97)39(2)79-70(55)105/h5-15,18-25,33,38-41,48-56,59-60,77,91-93H,16-17,26-32,34-37,74-75H2,1-4H3,(H2,76,94)(H,78,96)(H,79,105)(H,80,95)(H,81,101)(H,82,97)(H,83,99)(H,84,102)(H,85,100)(H,86,106)(H,87,107)(H,88,104)(H,89,98)(H,90,103)(H,108,109)/t38-,39-,40+,41+,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1
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| InChIKey |
UOZNHCRYDKDJFS-UOFLAKNYSA-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