General Information of the Compound
| Compound ID |
CP0483646
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-amino-3-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL269532
D-Phe-c[Cys-Tyr-D-Trp-Lys-Val-Cys]-Asp-NH2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H65N11O11S2
|
||||||||||||||||||
| Molecular Weight |
1060.27
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@@H](NC1=O)C(=O)N[C@@H](CC(O)=O)C(N)=O)NC(=O)[C@@H](N)Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H65N11O11S2/c1-27(2)42-50(72)60-40(48(70)56-36(43(53)65)23-41(63)64)26-74-73-25-39(59-44(66)33(52)20-28-10-4-3-5-11-28)49(71)57-37(21-29-15-17-31(62)18-16-29)46(68)58-38(22-30-24-54-34-13-7-6-12-32(30)34)47(69)55-35(45(67)61-42)14-8-9-19-51/h3-7,10-13,15-18,24,27,33,35-40,42,54,62H,8-9,14,19-23,25-26,51-52H2,1-2H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,71)(H,58,68)(H,59,66)(H,60,72)(H,61,67)(H,63,64)/t33-,35-,36-,37-,38+,39-,40+,42+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HFLJXACCXCUGOQ-OZHBEKPPSA-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: PT01196, Somatostatin receptor type 5
Clinical Information about the Compound