General Information of the Compound
| Compound ID |
CP0459765
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,25,28-tribenzyl-22-[(1-benzylimidazol-4-yl)methyl]-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C78H107N19O19S2
|
||||||||||||||||||
| Molecular Weight |
1678.962
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=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](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C78H107N19O19S2/c1-44(81)66(103)83-37-63(102)85-60-41-117-118-42-61(78(115)116)94-74(111)59(40-98)93-77(114)65(46(3)100)96-73(110)56(34-49-24-12-6-13-25-49)92-76(113)64(45(2)99)95-68(105)53(29-17-19-31-80)86-71(108)57(35-51-39-97(43-84-51)38-50-26-14-7-15-27-50)90-70(107)55(33-48-22-10-5-11-23-48)88-69(106)54(32-47-20-8-4-9-21-47)89-72(109)58(36-62(82)101)91-67(104)52(87-75(60)112)28-16-18-30-79/h4-15,20-27,39,43-46,52-61,64-65,98-100H,16-19,28-38,40-42,79-81H2,1-3H3,(H2,82,101)(H,83,103)(H,85,102)(H,86,108)(H,87,112)(H,88,106)(H,89,109)(H,90,107)(H,91,104)(H,92,113)(H,93,114)(H,94,111)(H,95,105)(H,96,110)(H,115,116)/t44-,45+,46+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PCOKLAQIKLJNCC-TUQJLTHMSA-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