Ligand id: 7389

Name: acelarin

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 174.04
Molecular weight 580.15
XLogP 3.18
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Saif MW, Saif M, Lee Y, Kim R. (2012)
Harnessing gemcitabine metabolism: a step towards personalized medicine for pancreatic cancer.
Ther Adv Med Oncol, 4 (6): 341-6. [PMID:23118809]
2. Slusarczyk M, Lopez MH, Balzarini J, Mason M, Jiang WG, Blagden S, Thompson E, Ghazaly E, McGuigan C. (2014)
Application of ProTide technology to gemcitabine: a successful approach to overcome the key cancer resistance mechanisms leads to a new agent (NUC-1031) in clinical development.
J. Med. Chem., 57 (4): 1531-42. [PMID:24471998]