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View Conjugates details

ConjuPepDB ID: cpd00856

Chemical structure


molecule
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cpd00856


Schematic Help Icon Schematic representation of peptide, linker and drug in the peptide-drug conjugates
XEFFX Methotrexate
Identification
ConjuPepDB ID

cpd00856

Smiles
Inchi Key

InChIKey=BNYKZELVHMFNOY-MXVPUGLGSA-N

Molecular weight

964.492

Molecular formula

C49H64N12O9

Chemical name
Peptide information
Sequence (one letter)

XEFFX

Length

5

Peptide name

tripeptide

External ID
CAS number

864281-95-8

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

0.98212

Rotatable bonds

31

H bond donor

7

H bond acceptor

16

Polar surface area (PSA)

303.25000

Citations
ID Title Year Authors Journal DOI

Cpdart0123

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

..