General Information of the Compound
| Compound ID |
CP0845475
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| Compound Name |
2-[(7R,10S,13R,16R,19R,22S)-26-[2-amino-3-(naphthalen-1-yl)propanoyl]-13-(4-aminobutyl)-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-16,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclooctacosan-5-yl]acetamide
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| Structure |
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| Formula |
C71H83N13O10S2
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| Molecular Weight |
1342.66
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2cccc3ccccc23)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C71H83N13O10S2/c1-44(85)64-69(92)81-61(36-46-19-6-3-7-20-46)71(94)83(42-62(74)86)31-33-95-96-34-32-84(70(93)54(73)37-48-23-16-22-47-21-8-9-24-51(47)48)43-63(87)77-58(35-45-17-4-2-5-18-45)66(89)79-60(39-50-41-76-56-28-13-11-26-53(50)56)68(91)80-59(38-49-40-75-55-27-12-10-25-52(49)55)67(90)78-57(65(88)82-64)29-14-15-30-72/h2-13,16-28,40-41,44,54,57-61,64,75-76,85H,14-15,29-39,42-43,72-73H2,1H3,(H2,74,86)(H,77,87)(H,78,90)(H,79,89)(H,80,91)(H,81,92)(H,82,88)/t44-,54+,57-,58+,59-,60-,61-,64+/m1/s1
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| InChIKey |
MNFGRPPMYAFNSV-IBDPFQGXSA-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