Basic information
- CAS
107023-41-6- Standard SMILES
O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O- InChIKey
PZIFPMYXXCAOCC-JWQCQUIFSA-N- Molecular formula
- C26H34O5S
- Average molar mass
- 458.6 g/mol
- Monoisotopic mass
- 458.21269535
Overview
a leukotriene receptor antagonist; an antiasthmatic agent; structure in first source; RN refers to (R-(R*,S*)-isomer
Names & identifiers
- Preferred name
- Pobilukast
- IUPAC
- (2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
- English name
- pobilukast
- Molecular formula
- C26H34O5S
- Molecular weight
- 458.61
Names & synonyms
Pobilukast107023-41-6SKF 104353R2N8IH71HCSK&F-104353(2s,3r)-3-[(2-carboxyethyl)sulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acidBenzenepropanoic acid, beta-((2-carboxyethyl)thio)-alpha-hydroxy-2-(8-phenyloctyl)-, (R-(R*,S*))-pobilukastum(2S,3R)-3-((2-carboxyethyl)sulfanyl)-2-hydroxy-3-(2-(8-phenyloctyl)phenyl)propanoic acidRefChem:1749752-hydroxy-3-((2-carboxyethyl)thio)-3-(2-(8-phenyloctyl)phenyl)propanoic acidPobilukast [INN]
Show more names
PobilkastSKF 104353 Z2|||SKF 104353(αS,βR)-β-[(2-Carboxyethyl)thio]-α-hydroxy-2-(8-phenyloctyl)benzenepropanoic acid(2S,3R)-2-Hydroxy-3-[2-(8-phenyloctyl)phenyl]-3-[(2-carboxyethyl)thio]propionic acidBenzenepropanoic acid, β-[(2-carboxyethyl)thio]-α-hydroxy-2-(8-phenyloctyl)-, (αS,βR)-
SKF-104353CHEMBL22776(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acidUNII-R2N8IH71HCSKF104353POBILUKAST [WHO-DD]SCHEMBL125952GTPL3334
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 16
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Boiling point
- 671.1 · 671.1±55.0 °C(Predicted)
- Density
- 1.198 · 1.198±0.06 g/cm3(Predicted)
- pka
- 3.4 · 3.40±0.22(Predicted)
- FDA UNII
- 2 N8IH71HC · R2N8IH71HC
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationA class of drugs designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level.
Applications
UsesAnti-asthmatic(leukotriene antagonist).
Suppliers4 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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