General Information of the Compound
| Compound ID |
CP0874662
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| Compound Name |
2-amino-N-[(7R,10S,13R,16R,19R,22S)-13-(4-aminobutyl)-7,22-dibenzyl-5-(carbamoylmethyl)-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-heptaazacyclohexacosan-25-yl]-3-phenylpropanamide
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| Structure |
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| Formula |
C66H79N13O10S2
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| Molecular Weight |
1278.573
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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)C(NC(=O)[C@@H](N)Cc2ccccc2)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C66H79N13O10S2/c1-40(80)58-65(88)76-55(33-43-21-9-4-10-22-43)66(89)79(38-57(69)81)29-30-90-91-39-56(77-59(82)48(68)31-41-17-5-2-6-18-41)64(87)73-52(32-42-19-7-3-8-20-42)61(84)74-54(35-45-37-71-50-26-14-12-24-47(45)50)63(86)75-53(34-44-36-70-49-25-13-11-23-46(44)49)62(85)72-51(60(83)78-58)27-15-16-28-67/h2-14,17-26,36-37,40,48,51-56,58,70-71,80H,15-16,27-35,38-39,67-68H2,1H3,(H2,69,81)(H,72,85)(H,73,87)(H,74,84)(H,75,86)(H,76,88)(H,77,82)(H,78,83)/t40-,48+,51-,52+,53-,54-,55-,56?,58+/m1/s1
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| InChIKey |
IEXZCRCUTXWIOG-YQYNHZONSA-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