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
 |
 |
 |
|
 |
|---|---|---|---|---|
| XGFLGRRRRRRRR | Methotrexate |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00176 |
| Smiles | |
| Inchi Key | InChIKey=SBHQEHVVYMXORU-ZISLDXOSSA-N |
| Molecular weight | 2077.18 |
| Molecular formula | C87H144N44O17 |
| Chemical name | Peptide information |
| Sequence (one letter) | XGFLGRRRRRRRR |
| Length | 13 |
| Peptide name | poliargine (R8) |
| External ID | |
|---|---|
| CAS number | 1899964-35-2 |
| Other information | |
|---|---|
| Application | Anticancer therapy, breast cancer (MDA-MB-231 and MCF-7) |
| Additional function | Improve cell penetration against resistant tumor cells |
| Pharmacological class | anticancer |
| Conjugate type | amide |
| Linker | no |
| Small molecule | Methotrexate |
| Small molecule CAS | 59-05-2 |
| Small molecule structure | |
| Calculated properties | |
|---|---|
| LogP | -12.38084 |
| Rotatable bonds | 69 |
| H bond donor | 33 |
| H bond acceptor | 48 |
| Polar surface area (PSA) | 1074.94000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Cell-penetrating conjugates of pentaglutamylated methotrexate as potential anticancer drugs against resistant tumor cells | 2016 | Szabo, Ildiko; Orban, Erika; Schlosser, Gitta; Hudecz, Ferenc; Banoczi, Zoltan | European Journal of Medicinal Chemistry | ||
