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69049-73-6 molecular structure
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9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid

ChemBase ID: 597
Molecular Formular: C19H17NO7
Molecular Mass: 371.34078
Monoisotopic Mass: 371.10050189
SMILES and InChIs

SMILES:
o1c2c(c3n(CC)c(cc(=O)c3cc2c(=O)cc1C(=O)O)C(=O)O)CCC
Canonical SMILES:
CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O
InChI:
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
InChIKey:
RQTOOFIXOKYGAN-UHFFFAOYSA-N

Cite this record

CBID:597 http://www.chembase.cn/molecule-597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid
IUPAC Traditional name
nedocromil
Brand Name
Alocril
Nedocromil [USAN:BAN:INN]
Nedocromilo [Spanish]
Nedocromilum [Latin]
Tilade
Synonyms
Nedocromil
CAS Number
69049-73-6
PubChem SID
160964060
46507587
PubChem CID
50294

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB00716 external link
PubChem 50294 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.2765472  H Acceptors
H Donor LogD (pH = 5.5) -2.950341 
LogD (pH = 7.4) -4.4912534  Log P 2.4967167 
Molar Refractivity 98.086 cm3 Polarizability 35.33119 Å3
Polar Surface Area 121.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.18  LOG S -3.91 
Solubility (Water) 4.59e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
145 mg/L expand Show data source
Hydrophobicity(logP)
2.6 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00716 external link
Item Information
Drug Groups approved
Description A pyranoquinolone derivative that inhibits activation of inflammatory cells which are associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. [PubChem]
Indication For the treatment of mild to moderate asthma
Pharmacology Nedocromil is a anti-inflammatory agent and can be administered directly to the bronchial mucosa. It has significant inhibitory effect on allergen-induced early and late asthmatic reactions and on bronchial hyperresponsiveness.
Toxicity Side effects include headache, nasal congestion, ocular burning, irritation and stinging, unpleasant taste, cough, difficulty breathing, noisy breathing, shortness of breath, tightness in chest, wheezing, conjunctivitis, blurred vision, change in color vision, difficulty seeing at night, increased sensitivity of eyes to sunlight.
Affected Organisms
Humans and other mammals
Biotransformation Nedocromil is not metabolized after IV administration and is excreted unchanged.
Absorption Low
Half Life ~3.3 hours
Protein Binding approximately 89% protein bound in human plasma over a concentration range of 0.5 to 50 µg/mL
Elimination It is not metabolized and is eliminated primarily unchanged in urine (70%) and feces (30%).
External Links
Wikipedia
RxList
PDRhealth
Drugs.com

REFERENCES

REFERENCES

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PATENTS

PATENTS

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