compound 3a [PMID: 15615534]

Ligand id: 8819

Name: compound 3a [PMID: 15615534]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 89.76
Molecular weight 483.28
XLogP 7.88
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Kahraman M, Sinishtaj S, Dolan PM, Kensler TW, Peleg S, Saha U, Chuang SS, Bernstein G, Korczak B, Posner GH. (2004)
Potent, selective and low-calcemic inhibitors of CYP24 hydroxylase: 24-sulfoximine analogues of the hormone 1alpha,25-dihydroxyvitamin D(3).
J. Med. Chem., 47 (27): 6854-63. [PMID:15615534]
2. Sakaki T, Kagawa N, Yamamoto K, Inouye K. (2005)
Metabolism of vitamin D3 by cytochromes P450.
Front. Biosci., 10: 119-34. [PMID:15574355]