General Information of the Compound
| Compound ID |
CP0430413
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-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)-31-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-carboxamide
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| Structure |
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| Formula |
C75H104N18O17S2
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| Molecular Weight |
1593.9
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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](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(N)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O
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| InChI |
InChI=1S/C75H104N18O17S2/c1-41(78)64(99)81-37-60(97)83-59-40-112-111-39-58(63(79)98)91-72(107)57(38-94)90-75(110)62(44(4)96)93-71(106)55(34-47-24-12-7-13-25-47)89-74(109)61(43(3)95)92-67(102)52(29-17-19-31-77)84-70(105)56(35-48-36-80-50-27-15-14-26-49(48)50)88-69(104)54(33-46-22-10-6-11-23-46)87-68(103)53(32-45-20-8-5-9-21-45)86-65(100)42(2)82-66(101)51(85-73(59)108)28-16-18-30-76/h5-15,20-27,36,41-44,51-59,61-62,80,94-96H,16-19,28-35,37-40,76-78H2,1-4H3,(H2,79,98)(H,81,99)(H,82,101)(H,83,97)(H,84,105)(H,85,108)(H,86,100)(H,87,103)(H,88,104)(H,89,109)(H,90,110)(H,91,107)(H,92,102)(H,93,106)/t41-,42-,43+,44+,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-/m0/s1
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| InChIKey |
QMADDWGLQWSRCU-GAPIIPPYSA-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