General Information of the Compound
| Compound ID |
CP0153218
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R,6S,9S,12S,15R,18S,21S,24S)-24-Acetylamino-12-(4-amino-butyl)-6,18,21-tribenzyl-9-((R)-1-hydroxy-ethyl)-15-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-1,2-dithia-4,7,10,13,16,19,22-heptaaza-cyclopentacosane-3-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C55H66N10O11S2
|
||||||||||||||||||
| Molecular Weight |
1107.326
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CSS[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O)NC(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C55H66N10O11S2/c1-32(66)46-53(74)63-43(28-36-20-10-5-11-21-36)51(72)65-54(55(75)76)78-77-31-45(58-33(2)67)52(73)61-42(27-35-18-8-4-9-19-35)48(69)60-41(26-34-16-6-3-7-17-34)49(70)62-44(29-37-30-57-39-23-13-12-22-38(37)39)50(71)59-40(47(68)64-46)24-14-15-25-56/h3-13,16-23,30,32,40-46,54,57,66H,14-15,24-29,31,56H2,1-2H3,(H,58,67)(H,59,71)(H,60,69)(H,61,73)(H,62,70)(H,63,74)(H,64,68)(H,65,72)(H,75,76)/t32-,40+,41+,42+,43+,44-,45-,46+,54-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OIRQKWLKQYCEFH-UAYIBRAQSA-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: 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