General Information of the Compound
| Compound ID |
CP0387735
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| Compound Name |
(2S,5R,8S,11S,14S,19S,E)-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-(4-hydroxybenzyl)-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 |
C56H70N10O10
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| Molecular Weight |
1043.236
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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](Cc2ccc(O)cc2)C(=O)N1
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| InChI |
InChI=1S/C56H70N10O10/c1-34(68)49(33-67)66-53(73)44-21-11-10-20-43(60-50(70)41(58)28-35-14-4-2-5-15-35)51(71)63-46(29-36-16-6-3-7-17-36)55(75)65-48(32-39-31-38-18-8-9-19-42(38)59-39)56(76)62-45(22-12-13-27-57)52(72)64-47(54(74)61-44)30-37-23-25-40(69)26-24-37/h2-11,14-19,23-26,31,34,41,43-49,59,67-69H,12-13,20-22,27-30,32-33,57-58H2,1H3,(H,60,70)(H,61,74)(H,62,76)(H,63,71)(H,64,72)(H,65,75)(H,66,73)/b11-10+/t34-,41-,43+,44+,45+,46+,47+,48-,49-/m1/s1
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| InChIKey |
WONGGRZRHAXATC-OAGVYRHSSA-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