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ConjuPepDB ID: cpd00221

Chemical structure


molecule
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cpd00221


Schematic Help Icon Schematic representation of peptide, linker and drug in the peptide-drug conjugates
XASXQ H-glutaminyl-4-aminobenzyl phosphoramide mustard
Identification
ConjuPepDB ID

cpd00221

Smiles
Inchi Key

InChIKey=XMNNKLMDHOBTCU-KRUYCESSSA-N

Molecular weight

1049.32

Molecular formula

C40H58Cl2F4N9O13P

Chemical name
Peptide information
Sequence (one letter)

XASXQ

Length

5

Peptide name

pentapeptide

External ID
CAS number

1028745-93-8

Other information
Application

Anticancer therapy, prostate (LNCaP and DU145 cells)

Additional function

Lead for further evaluation and optimization in the development of prostate cancer-targeted prodrugs

Pharmacological class

anticancer

Conjugate type

amide

Linker

no

Small molecule

H-glutaminyl-4-aminobenzyl phosphoramide mustard

Small molecule CAS

1028745-73-4

Small molecule structure

Structure method

1H- anf 13C-NMR

NMR solvent

CDCl3

Calculated properties
LogP

-2.22030

Rotatable bonds

27

H bond donor

10

H bond acceptor

12

Polar surface area (PSA)

342.22000

Citations
ID Title Year Authors Journal DOI

Cpdart0048

Design and synthesis of peptide conjugates of phosphoramide mustard as prodrugs activated by prostate-specific antigen

2016

Wu, Xinghua; Hu, Longqin

Bioorganic & Medicinal Chemistry

..