General Information of the Compound
| Compound ID |
CP0459766
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| Compound Name |
(4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
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| Structure |
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| Formula |
C56H67N9O10S2
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| Molecular Weight |
1090.339
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
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| InChI |
InChI=1S/C56H67N9O10S2/c1-34(66)48-55(73)63-45(30-37-19-9-4-10-20-37)54(72)64-47(56(74)75)33-77-76-32-41(58)49(67)60-43(28-35-15-5-2-6-16-35)52(70)61-44(29-36-17-7-3-8-18-36)53(71)62-46(31-38-24-25-39-21-11-12-22-40(39)27-38)51(69)59-42(50(68)65-48)23-13-14-26-57/h2-12,15-22,24-25,27,34,41-48,66H,13-14,23,26,28-33,57-58H2,1H3,(H,59,69)(H,60,67)(H,61,70)(H,62,71)(H,63,73)(H,64,72)(H,65,68)(H,74,75)/t34-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
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| InChIKey |
ZWDCQOWLWNRGRH-LWNGEPAASA-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