Ligand id: 2603

Name: astemizole

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 42.32
Molecular weight 458.25
XLogP 6.61
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Cao Q, Wang X, Zhao M, Yang R, Malik R, Qiao Y, Poliakov A, Yocum AK, Li Y, Chen W et al.. (2014)
The central role of EED in the orchestration of polycomb group complexes.
Nat Commun5: 3127. [PMID:24457600]
2. García-Ferreiro RE, Kerschensteiner D, Major F, Monje F, Stühmer W, Pardo LA. (2004)
Mechanism of block of hEag1 K+ channels by imipramine and astemizole.
J. Gen. Physiol.124 (4): 301-17. [PMID:15365094]
3. Kong X, Chen L, Jiao L, Jiang X, Lian F, Lu J, Zhu K, Du D, Liu J, Ding H et al.. (2014)
Astemizole arrests the proliferation of cancer cells by disrupting the EZH2-EED interaction of polycomb repressive complex 2.
J. Med. Chem.57 (22): 9512-21. [PMID:25369470]
4. Pearlstein R, Vaz R, Rampe D. (2003)
Understanding the structure-activity relationship of the human ether-a-go-go-related gene cardiac K+ channel. A model for bad behavior.
J. Med. Chem.46 (11): 2017-22. [PMID:12747773]
5. Zhou Z, Vorperian VR, Gong Q, Zhang S, January CT. (1999)
Block of HERG potassium channels by the antihistamine astemizole and its metabolites desmethylastemizole and norastemizole.
J. Cardiovasc. Electrophysiol.10 (6): 836-43. [PMID:10376921]