General Information of the Compound
| Compound ID |
CP0941902
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-22-((1H-indol-3-yl)methyl)-19,34-bis(4-aminobutyl)-37-(2-((S)-2-aminopropanamido)acetamido)-13,25,28-tribenzyl-10,16-bis((R)-1-hydroxyethyl)-7-(hydroxymethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-31-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
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| Structure |
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| Formula |
C77H105N17O19S2
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| Molecular Weight |
1636.921
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| Canonical SMILES |
CC(=O)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C77H105N17O19S2/c1-42(96)32-54-68(103)87-55(33-46-20-8-5-9-21-46)69(104)88-56(34-47-22-10-6-11-23-47)70(105)89-58(36-49-37-81-51-27-15-14-26-50(49)51)71(106)84-53(29-17-19-31-79)67(102)93-63(44(3)97)75(110)90-57(35-48-24-12-7-13-25-48)72(107)94-64(45(4)98)76(111)91-59(39-95)73(108)92-61(77(112)113)41-115-114-40-60(83-62(99)38-82-65(100)43(2)80)74(109)85-52(66(101)86-54)28-16-18-30-78/h5-15,20-27,37,43-45,52-61,63-64,81,95,97-98H,16-19,28-36,38-41,78-80H2,1-4H3,(H,82,100)(H,83,99)(H,84,106)(H,85,109)(H,86,101)(H,87,103)(H,88,104)(H,89,105)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t43-,44+,45+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-/m0/s1
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| InChIKey |
SHXTXQWRIVBFAI-VEHXMVBWSA-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: PT01505, Somatostatin receptor type 2
Protein ID: PT01398, Somatostatin receptor type 4