conjupepdb_log

View Conjugates details

ConjuPepDB ID: cpd00180

Chemical structure


molecule
3D viewer Help Icon 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.

cpd00180


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

cpd00180

Smiles
Inchi Key

InChIKey=WABNALGTJNHYGC-NVAZTIMOSA-N

Molecular weight

1702.98

Molecular formula

C68H118N40O13

Chemical name
Peptide information
Sequence (one letter)

XRRRRRRRR

Length

9

Peptide name

poliargine (R8)

External ID
CAS number

1899964-31-8

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

-12.00767

Rotatable bonds

57

H bond donor

29

H bond acceptor

44

Polar surface area (PSA)

958.54000

Citations
ID Title Year Authors Journal DOI

Cpdart0041

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

..