General Information of the Compound
| Compound ID |
CP0406372
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H66N12O9
|
||||||||||||||||||
| Molecular Weight |
1051.219
|
||||||||||||||||||
| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H66N12O9/c57-22-10-9-17-44-50(69)64-45(25-36-18-20-40(21-19-36)76-33-37-13-5-2-6-14-37)51(70)67-48(26-35-11-3-1-4-12-35)55(74)68-32-41(77-56(75)60-24-23-58)29-49(68)54(73)66-47(28-39-31-59-34-62-39)53(72)65-46(52(71)63-44)27-38-30-61-43-16-8-7-15-42(38)43/h1-8,11-16,18-21,30-31,34,41,44-49,61H,9-10,17,22-29,32-33,57-58H2,(H,59,62)(H,60,75)(H,63,71)(H,64,69)(H,65,72)(H,66,73)(H,67,70)/t41-,44+,45+,46-,47+,48+,49+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MNSYRBDGAPVGIW-BCWGRITKSA-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