General Information of the Compound
| Compound ID |
CP0473247
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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)-N-((2R,3R)-1,3-dihydroxybutan-2-yl)-11-((R)-1-hydroxyethyl)-2-(naphthalen-1-ylmethyl)-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 |
C55H70N10O10
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| Molecular Weight |
1031.225
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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](Cc2cccc3ccccc23)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/C55H70N10O10/c1-32(67)47(31-66)64-51(71)43-24-11-10-23-42(59-49(69)40(57)27-34-15-4-3-5-16-34)50(70)62-45(29-36-20-14-19-35-17-6-8-21-39(35)36)53(73)63-46(30-38-28-37-18-7-9-22-41(37)58-38)54(74)60-44(25-12-13-26-56)52(72)65-48(33(2)68)55(75)61-43/h3-11,14-22,28,32-33,40,42-48,58,66-68H,12-13,23-27,29-31,56-57H2,1-2H3,(H,59,69)(H,60,74)(H,61,75)(H,62,70)(H,63,73)(H,64,71)(H,65,72)/b11-10-/t32-,33-,40-,42+,43+,44+,45+,46-,47-,48+/m1/s1
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| InChIKey |
PFQRIFACFSEBLD-IJROBSLXSA-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