compound 9 [PMID: 15615544]

Ligand id: 8890

Name: compound 9 [PMID: 15615544]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 210.54
Molecular weight 452.16
XLogP -3.2
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Rosowsky A, Forsch RA, Wright JE. (2004)
Synthesis and in vitro antifolate activity of rotationally restricted aminopterin and methotrexate analogues.
J. Med. Chem.47 (27): 6958-63. [PMID:15615544]