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Schematic representation of peptide, linker and drug in the peptide-drug conjugates
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|---|---|---|---|---|
| XEFF | Methotrexate |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00851 |
| Smiles | |
| Inchi Key | InChIKey=WZDPMAJEQDJYGI-IMKBVMFZSA-N |
| Molecular weight | 846.429 |
| Molecular formula | C44H54N12O6 |
| Chemical name | Peptide information |
| Sequence (one letter) | XEFF |
| Length | 4 |
| Peptide name | tripeptide |
| External ID | |
|---|---|
| CAS number | 864282-03-1 |
| Other information | |
|---|---|
| Application | Anti-inflamatory therapy, osteoarthritis |
| Conjugate type | amide |
| Linker | no |
| Small molecule | Methotrexate |
| Small molecule CAS | 59-05-2 |
| Small molecule structure | |
| Structure method | 1H-NMR |
| NMR solvent | DMSO-d6 |
| Calculated properties | |
|---|---|
| LogP | 2.02502 |
| Rotatable bonds | 23 |
| H bond donor | 7 |
| H bond acceptor | 13 |
| Polar surface area (PSA) | 275.56000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Synthesis and optimization of hyaluronic acid-methotrexate conjugates to maximize benefit in the treatment of osteoarthritis | 2010 | Homma, Akie; Sato, Haruhiko; Tamura, Tatsuya; Okamachi, Akira; Emura, Takashi; Ishizawa, Takenori; Kato, Tatsuya; Matsuura, Tetsu; Sato, Shigeo; Higuchi, Yoshinobu; Watanabe, Tomoyuki; Kitamura, Hidetomo; Asanuma, Kentaro; Yamazaki, Tadao; Ikemi, Masahisa; Kitagawa, Hironoshin; Morikawa, Tadashi; Ikeya, Hitoshi; Maeda, Kazuaki; Takahashi, Koichi; Nohmi, Kenji; Izutani, Noriyuki; Kanda, Makoto; Suzuki, Ryohchi | Bioorganic & Medicinal Chemistry | ||
