General Information of the Compound
| Compound ID |
CP0907790
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(7R,10S,13R,16R,19R,22S)-26-(2-amino-3-phenylpropanoyl)-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C67H81N13O10S2
|
||||||||||||||||||
| Molecular Weight |
1292.6
|
||||||||||||||||||
| 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)Cc2ccccc2)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C67H81N13O10S2/c1-42(81)60-65(88)77-57(35-45-21-9-4-10-22-45)67(90)79(40-58(70)82)29-31-91-92-32-30-80(66(89)50(69)33-43-17-5-2-6-18-43)41-59(83)73-54(34-44-19-7-3-8-20-44)62(85)75-56(37-47-39-72-52-26-14-12-24-49(47)52)64(87)76-55(36-46-38-71-51-25-13-11-23-48(46)51)63(86)74-53(61(84)78-60)27-15-16-28-68/h2-14,17-26,38-39,42,50,53-57,60,71-72,81H,15-16,27-37,40-41,68-69H2,1H3,(H2,70,82)(H,73,83)(H,74,86)(H,75,85)(H,76,87)(H,77,88)(H,78,84)/t42-,50+,53-,54+,55-,56-,57-,60+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XXARYYWOYVMQSN-FCQXEEHASA-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