General Information of the Compound
| Compound ID |
CP0479259
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| Compound Name |
(2S,5R,8S,11S,14S,19S,Z)-5-((1H-indol-2-yl)methyl)-19-((R)-2-amino-3-phenylpropanamido)-8-(4-aminobutyl)-2-benzyl-N-((2R,3R)-1,3-dihydroxybutan-2-yl)-11-((R)-1-hydroxyethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentaazacycloicos-16-ene-14-carboxamide
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| Structure |
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| Formula |
C51H68N10O10
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| Molecular Weight |
981.165
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| Canonical SMILES |
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C\C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
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| InChI |
InChI=1S/C51H68N10O10/c1-30(63)43(29-62)60-47(67)39-22-12-11-21-38(55-45(65)36(53)25-32-15-5-3-6-16-32)46(66)58-41(26-33-17-7-4-8-18-33)49(69)59-42(28-35-27-34-19-9-10-20-37(34)54-35)50(70)56-40(23-13-14-24-52)48(68)61-44(31(2)64)51(71)57-39/h3-12,15-20,27,30-31,36,38-44,54,62-64H,13-14,21-26,28-29,52-53H2,1-2H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,69)(H,60,67)(H,61,68)/b12-11-/t30-,31-,36-,38+,39+,40+,41+,42-,43-,44+/m1/s1
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| InChIKey |
BBXDZDQHRJCMJF-IOPUJYQWSA-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