General Information of the Compound
| Compound ID |
CP0436365
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5R,8S,11S,14R,17S,20R)-11-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-20-[[(2R)-2-amino-3-phenylpropanoyl]amino]-17-benzyl-8-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclodocosane-5-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C51H69N11O10S2
|
||||||||||||||||||
| Molecular Weight |
1060.314
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSCC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C51H69N11O10S2/c1-29(63)42(44(54)65)61-48(69)39-21-24-74-73-23-20-38(56-45(66)35(53)25-31-13-5-3-6-14-31)46(67)59-40(26-32-15-7-4-8-16-32)49(70)60-41(27-33-28-55-36-18-10-9-17-34(33)36)50(71)57-37(19-11-12-22-52)47(68)62-43(30(2)64)51(72)58-39/h3-10,13-18,28-30,35,37-43,55,63-64H,11-12,19-27,52-53H2,1-2H3,(H2,54,65)(H,56,66)(H,57,71)(H,58,72)(H,59,67)(H,60,70)(H,61,69)(H,62,68)/t29-,30-,35-,37+,38-,39-,40+,41-,42+,43+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NPEOLRRQBJZIFT-QSEPGMEZSA-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