Use the buttons at the bottom of Jsmol viewer to see different representations, ON/OFF Hydrogens, and ON/OFF rotation.
3D model is for representation purpose only.
.
.
Schematic representation of peptide, linker and drug in the peptide-drug conjugates
 |
 |
 |
|
 |
|---|---|---|---|---|
| XASXQ | H-glutaminyl-4-aminobenzyl phosphoramide mustard |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00223 |
| Smiles | |
| Inchi Key | InChIKey=VWPARJLBZKTVTM-OXFOQFNLSA-N |
| Molecular weight | 995.349 |
| Molecular formula | C40H61Cl2FN9O13P |
| Chemical name | Peptide information |
| Sequence (one letter) | XASXQ |
| Length | 5 |
| Peptide name | pentapeptide |
| External ID | |
|---|---|
| CAS number | 1028745-85-8 |
| Other information | |
|---|---|
| Application | Anticancer therapy, prostate (LNCaP and DU145 cells) |
| Additional function | Lead for further evaluation and optimization in the development of prostate cancer-targeted prodrugs |
| Pharmacological class | anticancer |
| Conjugate type | amide |
| Linker | no |
| Small molecule | H-glutaminyl-4-aminobenzyl phosphoramide mustard |
| Small molecule CAS | 1028745-65-4 |
| Small molecule structure | |
| Structure method | 1H- anf 13C-NMR |
| NMR solvent | CDCl3 |
| Calculated properties | |
|---|---|
| LogP | -2.64840 |
| Rotatable bonds | 27 |
| H bond donor | 10 |
| H bond acceptor | 12 |
| Polar surface area (PSA) | 342.22000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Design and synthesis of peptide conjugates of phosphoramide mustard as prodrugs activated by prostate-specific antigen | 2016 | Wu, Xinghua; Hu, Longqin | Bioorganic & Medicinal Chemistry | ||
