General Information of the Compound
| Compound ID |
CP0435954
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-16-[(1-benzylimidazol-4-yl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H69N11O10S2
|
||||||||||||||||||
| Molecular Weight |
1120.369
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H69N11O10S2/c1-35(68)48-55(75)64-45(28-38-20-10-4-11-21-38)53(73)65-47(56(76)77)33-79-78-32-41(58)49(69)61-43(26-36-16-6-2-7-17-36)51(71)62-44(27-37-18-8-3-9-19-37)52(72)63-46(54(74)60-42(50(70)66-48)24-14-15-25-57)29-40-31-67(34-59-40)30-39-22-12-5-13-23-39/h2-13,16-23,31,34-35,41-48,68H,14-15,24-30,32-33,57-58H2,1H3,(H,60,74)(H,61,69)(H,62,71)(H,63,72)(H,64,75)(H,65,73)(H,66,70)(H,76,77)/t35-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QGPLCSNQORHDTQ-VQFDOSOCSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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