compound 16 [PMID: 26794040]

Ligand id: 9223

Name: compound 16 [PMID: 26794040]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 108.33
Molecular weight 550.25
XLogP 5.86
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Kusumi K, Shinozaki K, Yamaura Y, Hashimoto A, Kurata H, Naganawa A, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A et al.. (2016)
Discovery of novel S1P2 antagonists, part 3: Improving the oral bioavailability of a series of 1,3-bis(aryloxy)benzene derivatives.
Bioorg. Med. Chem. Lett., 26 (4): 1209-13. [PMID:26794040]
2. Naganawa A, Kusumi K, Sekiguchi T, Kakuuchi A, Shinozaki K, Yamamoto H, Nonaka S. (2013)
Phenyl derivative.
Patent number: WO2013047701. Assignee: Ono Pharmaceutical Co., Ltd.. Priority date: 29/09/2011. Publication date: 04/04/2013.
3. Roviezzo F, Brancaleone V, De Gruttola L, Vellecco V, Bucci M, D'Agostino B, Cooper D, Sorrentino R, Perretti M, Cirino G. (2011)
Sphingosine-1-phosphate modulates vascular permeability and cell recruitment in acute inflammation in vivo.
J. Pharmacol. Exp. Ther., 337 (3): 830-7. [PMID:21421740]