General Information of the Compound
| Compound ID |
CP0404418
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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-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-16-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 |
C75H103N19O17S2
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| Molecular Weight |
1606.899
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)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](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
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| InChI |
InChI=1S/C75H103N19O17S2/c1-41(78)64(100)82-37-61(98)84-59-40-113-112-39-58(63(80)99)93-73(109)57(38-95)92-75(111)62(43(3)96)94-72(108)54(33-46-23-11-6-12-24-46)87-65(101)42(2)83-66(102)50(27-15-17-29-76)85-70(106)55(34-47-36-81-49-26-14-13-25-48(47)49)90-69(105)53(32-45-21-9-5-10-22-45)88-68(104)52(31-44-19-7-4-8-20-44)89-71(107)56(35-60(79)97)91-67(103)51(86-74(59)110)28-16-18-30-77/h4-14,19-26,36,41-43,50-59,62,81,95-96H,15-18,27-35,37-40,76-78H2,1-3H3,(H2,79,97)(H2,80,99)(H,82,100)(H,83,102)(H,84,98)(H,85,106)(H,86,110)(H,87,101)(H,88,104)(H,89,107)(H,90,105)(H,91,103)(H,92,111)(H,93,109)(H,94,108)/t41-,42-,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1
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| InChIKey |
HSROYJCEDSDMSO-IYHFWKIMSA-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