montelukast

Ligand id: 3340

Name: montelukast

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 95.72
Molecular weight 585.21
XLogP 11.1
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

References
1. Lecca D, Trincavelli ML, Gelosa P, Sironi L, Ciana P, Fumagalli M, Villa G, Verderio C, Grumelli C, Guerrini U, Tremoli E, Rosa P, Cuboni S, Martini C, Buffo A, Cimino M, Abbracchio MP. (2008)
The recently identified P2Y-like receptor GPR17 is a sensor of brain damage and a new target for brain repair.
PLoS ONE3 (10): e3579. [PMID:18974869]
2. Lynch KR, O'Neill GP, Liu Q, Im DS, Sawyer N, Metters KM, Coulombe N, Abramovitz M, Figueroa DJ, Zeng Z, Connolly BM, Bai C, Austin CP, Chateauneuf A, Stocco R, Greig GM, Kargman S, Hooks SB, Hosfield E, Williams DL Jr, Ford-Hutchinson AW, Caskey CT, Evans JF. (1999)
Characterization of the human cysteinyl leukotriene CysLT1receptor.
Nature399: 789-793. [PMID:10391245]
3. Ravasi S, Capra V, Panigalli T, Rovati GE, Nicosia S. (2002)
Pharmacological differences among CysLT1 receptor antagonists with respect to LTC4 and LTD4 in human lung parenchyma.
Biochem. Pharmacol.63: 1537-1546. [PMID:11996896]
4. Sarau HM, Ames RS, Chambers J, Ellis C, Elshourbagy N, Foley JJ, Schmidt DB, Muccitelli RM, Jenkins O, Murdock PR, Herrity NC, Halsey W, Sathe G, Muir AI, Nuthulaganti P, Dytko GM, Buckley PT, Wilson S, Bergsma DJ, Hay DW. (1999)
Identification, Molecular Cloning, Expression, and Characterization of a Cysteinyl Leukotriene Receptor.
Mol. Pharmacol.56: 657-663. [PMID:10462554]