Nedocromil (CED0006640)

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:02 UTC

Update Date

2026-08-20 02:23:05 UTC

Accession Number

CHEM016801

Identification

Common Name

Nedocromil

Class

Small Molecule

Description

Nedocromil is an organic compound with the formula C19H17NO7 and an average molecular weight of 371.34 g/mol. Nedocromil belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. It is identified as a treatment for asthma (PMC11721932). The compound interacts with four recorded protein targets, acting as an antagonist or unknown agent for the fMet-Leu-Phe receptor (FPR1), Prostaglandin D2 receptor (PTGDR), Cysteinyl leukotriene receptor 1 (CYSLTR1), and Cysteinyl leukotriene receptor 2 (CYSLTR2). Nedocromil has been found in or released from eight recorded sources. Within the category of healthcare, pharmaceuticals, and veterinary products, it appears in nasal preparations, decongestants and antiallergics, and drugs for obstructive airway diseases. It is also associated with household cleaning and consumer products, specifically pipe accessories, cigar cigarettes, and other smoking requisites. Additionally, it is found in electrical and electronic equipment, including television systems and electrically stimulated smoking devices. Recorded exposure routes include oral, ophthalmic, and respiratory pathways, with inhalation supported by literature (PMC3152312).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure	ChEBI
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid	ChEBI
Nedocromilo	ChEBI
Nedocromilum	ChEBI
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylate	Generator
Aventis brand OF nedocromil sodium	HMDB
Fisons brand OF nedocromil sodium	HMDB
Irtan	HMDB
Nedocromil, disodium salt, hydrate	HMDB
Rhône-poulenc rorer brand OF nedocromil sodium	HMDB
Vita brand OF nedocromil sodium	HMDB
Calcium, nedocromil	HMDB
Nedocromil calcium	HMDB
Rapitil	HMDB
Tilade	HMDB
Allergan brand OF nedocromil sodium	HMDB
Alocril	HMDB
Cetimil	HMDB
Nedocromil sodium	HMDB
Pantheon brand OF nedocromil sodium	HMDB
Tilaire	HMDB
ASTA medica brand OF nedocromil sodium	HMDB
Aventis behring brand OF nedocromil sodium	HMDB
Brionil	HMDB
Halamid	HMDB
Lesvi brand OF nedocromil sodium	HMDB
Nedocromil, calcium salt (1:1)	HMDB
Nedocromil, disodium salt	HMDB
Sodium, nedocromil	HMDB
Tilad	HMDB
Tilavist	HMDB

Chemical Formula

C₁₉H₁₇NO₇

Average Molecular Mass

371.341 g/mol

Monoisotopic Mass

371.101 g/mol

CAS Registry Number

69049-73-6

IUPAC Name

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

Traditional Name

nedocromil

SMILES

CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O

InChI Identifier

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)

InChI Key

RQTOOFIXOKYGAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromenopyridines

Alternative Parents

Substituents

Chromenopyridine
Quinoline-2-carboxylic acid
Chromone
Dihydroquinolone
Dihydroquinoline
Quinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyranone
Benzenoid
Pyridine
Pyran
Dicarboxylic acid or derivatives
Vinylogous amide
Heteroaromatic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:7492 )
dicarboxylic acid (CHEBI:7492 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.28	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	36.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0fi3-1079000000-d564312728bd150fe31c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0ufr-5005970000-97881ce64a88f76b15bd	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-0009000000-57e9552f630a97a5246d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kdi-0019000000-6cb1f3659f43e7f5db29	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-2090000000-e8513d13fffe0f308201	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-0009000000-3558ecfc138178587c69	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00c0-0049000000-2dd8dd6be40621ec07ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05gj-1091000000-9a4f3989d5b3fd23a494	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0009000000-62e4880ac1e3f7a379c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-0029000000-828027fa080faa0ba100	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053s-0091000000-e7da9ff3f608a7d6d7b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0097000000-0ffc03875f16aae689cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0093000000-47cd9e316569c13d535d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0092000000-2cbe85dde82b160a062c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2352.0	Log mg/kg	[1300:4200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference
asthma	is_treatment_for	Not Available	PMC11721932

Exposure Sources

Source ID	Source	Sector	Reference
389	Nasal preparations	Healthcare, pharmaceuticals & veterinary products	Not Available
391	Drugs for obstructive airway diseases	Healthcare, pharmaceuticals & veterinary products	Not Available
400	Decongestants and antiallergics	Healthcare, pharmaceuticals & veterinary products	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available

Pathways

1 pathway

Nedocromil Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	G protein-coupled receptor GPR35	Q33BM1	Rattus norvegicus	Predicted (SEA)	0.233548
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	32.0739
Click to view 3D structure	Cysteinyl leukotriene receptor 1	Q2NNR5	Cavia porcellus	Predicted (SEA)	70.6871
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	475.503
Click to view 3D structure	cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	Humans	Predicted (SEA)	1003.55
Click to view 3D structure	Thromboxane-A synthase	P24557	Humans	Predicted (SEA)	279.012
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 1	P9WQD9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	24.9118
Click to view 3D structure	Cysteinyl leukotriene receptor 1	Q9Y271	Humans	Predicted (SEA)	123.391
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	716.135
Click to view 3D structure	Oxysterols receptor LXR-alpha	Q13133	Humans	Predicted (SEA)	534.98
Click to view 3D structure	Oxysterols receptor LXR-beta	P55055	Humans	Predicted (SEA)	427.081
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	1629.62
Click to view 3D structure	Retinal dehydrogenase 2	O94788	Humans	Predicted (SEA)	26.0016
Click to view 3D structure	Aldehyde dehydrogenase, mitochondrial	P05091	Humans	Predicted (SEA)	80.1068
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	927.807
Click to view 3D structure	5-hydroxytryptamine receptor 1B	O08892	Cavia porcellus	Predicted (SEA)	241.566
Click to view 3D structure	RAC-gamma serine/threonine-protein kinase	Q9Y243	Humans	Predicted (SEA)	5474.28
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	6044.6
Click to view 3D structure	Cytosolic phospholipase A2	A4IFJ5	Bos taurus	Predicted (SEA)	133.434
Click to view 3D structure	Replicative DNA helicase	A0A6L8Q2B7	Bacillus anthracis	Predicted (SEA)	196.414
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	5763.57
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	P42338	Humans	Predicted (SEA)	4163.53
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	6036.2
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	6089.91
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	6643.42