General Information of the Compound
| Compound ID |
CP0492743
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-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 |
C59H68N10O9
|
||||||||||||||||||
| Molecular Weight |
1061.254
|
||||||||||||||||||
| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)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/C59H68N10O9/c60-27-13-12-22-47-53(70)65-48(31-40-23-25-43(26-24-40)77-37-41-18-8-3-9-19-41)55(72)68-51(32-39-16-6-2-7-17-39)58(75)69-36-44(78-59(76)62-29-28-61)34-52(69)57(74)67-49(30-38-14-4-1-5-15-38)54(71)66-50(56(73)64-47)33-42-35-63-46-21-11-10-20-45(42)46/h1-11,14-21,23-26,35,44,47-52,63H,12-13,22,27-34,36-37,60-61H2,(H,62,76)(H,64,73)(H,65,70)(H,66,71)(H,67,74)(H,68,72)/t44-,47+,48+,49+,50-,51+,52+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YNCDBNIRPHKYAI-CSRBYPKVSA-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