Ligand id: 9569

Name: ASP4058

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 76.83
Molecular weight 442.09
XLogP 6.33
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Forrest M, Sun SY, Hajdu R, Bergstrom J, Card D, Doherty G, Hale J, Keohane C, Meyers C, Milligan J et al.. (2004)
Immune cell regulation and cardiovascular effects of sphingosine 1-phosphate receptor agonists in rodents are mediated via distinct receptor subtypes.
J. Pharmacol. Exp. Ther., 309 (2): 758-68. [PMID:14747617]
2. Trifilieff A, Fozard JR. (2012)
Sphingosine-1-phosphate-induced airway hyper-reactivity in rodents is mediated by the sphingosine-1-phosphate type 3 receptor.
J. Pharmacol. Exp. Ther., 342 (2): 399-406. [PMID:22570366]
3. Yamamoto R, Aoki T, Koseki H, Fukuda M, Hirose J, Tsuji K, Takizawa K, Nakamura S, Miyata H, Hamakawa N et al.. (2017)
A sphingosine-1-phosphate receptor type 1 agonist, ASP4058, suppresses intracranial aneurysm through promoting endothelial integrity and blocking macrophage transmigration.
Br. J. Pharmacol., 174 (13): 2085-2101. [PMID:28409823]
4. Yamamoto R, Okada Y, Hirose J, Koshika T, Kawato Y, Maeda M, Saito R, Hattori K, Harada H, Nagasaka Y et al.. (2014)
ASP4058, a novel agonist for sphingosine 1-phosphate receptors 1 and 5, ameliorates rodent experimental autoimmune encephalomyelitis with a favorable safety profile.
PLoS ONE, 9 (10): e110819. [PMID:25347187]