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103177-37-3 molecular structure
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N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide

ChemBase ID: 1220
Molecular Formular: C27H23N5O4
Molecular Mass: 481.50262
Monoisotopic Mass: 481.17500424
SMILES and InChIs

SMILES:
O(CCCCc1ccccc1)c1ccc(cc1)C(=O)Nc1cc2oc(cc(=O)c2cc1)c1n[nH]nn1
Canonical SMILES:
O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1ccc2c(c1)oc(cc2=O)c1n[nH]nn1
InChI:
InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)
InChIKey:
UAJUXJSXCLUTNU-UHFFFAOYSA-N

Cite this record

CBID:1220 http://www.chembase.cn/molecule-1220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide
N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide
IUPAC Traditional name
@pranlukast
N-[4-oxo-2-(1H-1,2,3,4-tetrazol-5-yl)chromen-7-yl]-4-(4-phenylbutoxy)benzamide
Synonyms
ONO-RS 411
Pranlukast
CAS Number
103177-37-3
PubChem SID
46508129
160964680
PubChem CID
115100

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Selleck Chemicals
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.7280835  H Acceptors
H Donor LogD (pH = 5.5) 2.828381 
LogD (pH = 7.4) 2.8254974  Log P 4.437205 
Molar Refractivity 139.2753 cm3 Polarizability 50.51781 Å3
Polar Surface Area 119.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 4.84  LOG S -5.21 
Solubility (Water) 3.00e-03 g/l 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
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Salt Data
Free Base expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB01411 external link
Item Information
Drug Groups approved
Description Pranlukast is a cysteinyl leukotriene receptor-1 antagonist. It antagonizes or reduces bronchospasm caused, principally in asthmatics, by an allergic reaction to accidentally or inadvertently encountered allergens.
Indication Used as an adjunct to the standard therapy of inhaled steroids with inhaled long- and/or short-acting beta-agonists.
Pharmacology Pranlukast is a cysteinyl leukotriene receptor-1 antagonist.
Toxicity Side effects include headache, abdominal or stomach pain, cough, dental pain, dizziness, fever, heartburn, skin rash, stuffy nose, weakness or unusual tiredness.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
References
Nakade S, Ueda S, Ohno T, Nakayama K, Miyata Y, Yukawa E, Higuchi S: Population pharmacokinetics of pranlukast hydrate dry syrup in children with allergic rhinitis and bronchial asthma. Drug Metab Pharmacokinet. 2006 Apr;21(2):133-9. [Pubmed]
External Links
Wikipedia

REFERENCES

REFERENCES

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  • • Nakade S, Ueda S, Ohno T, Nakayama K, Miyata Y, Yukawa E, Higuchi S: Population pharmacokinetics of pranlukast hydrate dry syrup in children with allergic rhinitis and bronchial asthma. Drug Metab Pharmacokinet. 2006 Apr;21(2):133-9. Pubmed
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PATENTS

PATENTS

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INTERNET

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