3D model is for representation purpose only.
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XEX | Methotrexate |
Identification | |
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ConjuPepDB ID | cpd00844 |
Smiles | |
Inchi Key | InChIKey=QVYNRDAEMXWHRK-SANMLTNESA-N |
Molecular weight | 741.392 |
Molecular formula | C34H51N11O8 |
Chemical name | Peptide information |
Sequence (one letter) | XEX |
Length | 3 |
Peptide name | tripeptide |
External ID | |
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CAS number | 864282-32-6 |
Other information | |
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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 | |
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LogP | -2.12577 |
Rotatable bonds | 26 |
H bond donor | 6 |
H bond acceptor | 15 |
Polar surface area (PSA) | 274.15000 |
Citations | |||||
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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 |