4,11-diamino-1-imino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-3,5,10-trione (CED0189599)

Record Information

Version

1.0

Creation Date

2026-08-20 05:07:27 UTC

Update Date

2026-08-20 05:07:27 UTC

SynCED ID

CED0189599

Secondary Accession Numbers

CHEM200687

Identification

Common Name

4,11-diamino-1-imino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-3,5,10-trione

Class

Small Molecule

Description

4,11-diamino-1-imino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-3,5,10-trione belongs to the anthracenes, a class of benzenoids within the organic compounds. This compound has the formula C20H18N4O4 and an average molecular weight of 378.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈N₄O₄

Average Molecular Mass

378.400 g/mol

Monoisotopic Mass

378.133 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C20H18N4O4/c1-28-8-4-7-24-19(23)13-14(20(24)27)16(22)12-11(15(13)21)17(25)9-5-2-3-6-10(9)18(12)26/h2-3,5-6,23H,4,7-8,21-22H2,1H3

InChI Key

ZCMWRFQVYXHUQN-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2374.0 Log mg/kg [1300:4200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	PubChem
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000638	Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.	Textiles, leather & furnishings	PubChem
CEDs000640	Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000641	Foam Dyeing?Foam dyeing is a textile dyeing technique that utilizes a foaming agent to create a dye solution in a gaseous form, allowing for the application of dyes onto fabrics.	Textiles, leather & furnishings	PubChem
CEDs000647	Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.	Textiles, leather & furnishings	PubChem
CEDs000648	Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.	Textiles, leather & furnishings	PubChem
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000726	Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.	Paper, pulp & fiber products	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.407 Statistical Significance 0.1453 Supporting Reference Compounds 705 E-value 1130.92
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.279 Low confidence Statistical Significance 0.4828 Supporting Reference Compounds 1498 E-value 3758.4
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.318 Statistical Significance 0.0216 Supporting Reference Compounds 91 E-value 167.843
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.296 Low confidence Statistical Significance 0.3996 Supporting Reference Compounds 1157 E-value 3110.78
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.314 Statistical Significance 0.0803 Supporting Reference Compounds 226 E-value 625.051
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.314 Statistical Significance 0.0803 Supporting Reference Compounds 227 E-value 625.363
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.279 Low confidence Statistical Significance 0.1349 Supporting Reference Compounds 294 E-value 1050.26
Click to view 3D structure	Chitinase	Q4AE59	Ostrinia furnacalis	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.241 Low confidence Statistical Significance 0.0077 Supporting Reference Compounds 1 E-value 59.7882
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.279 Low confidence Statistical Significance 0.2803 Supporting Reference Compounds 507 E-value 2181.88
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.279 Low confidence Statistical Significance 0.2069 Supporting Reference Compounds 376 E-value 1610.78
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.257 Low confidence Statistical Significance 0.1216 Supporting Reference Compounds 208 E-value 946.335
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.296 Low confidence Statistical Significance 0.4501 Supporting Reference Compounds 733 E-value 3504.3
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.284 Low confidence Statistical Significance 0.6806 Supporting Reference Compounds 1245 E-value 5298.34
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.257 Low confidence Statistical Significance 0.2907 Supporting Reference Compounds 541 E-value 2263.0
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.255 Low confidence Statistical Significance 0.1074 Supporting Reference Compounds 215 E-value 836.334
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.259 Low confidence Statistical Significance 0.7315 Supporting Reference Compounds 1538 E-value 5695.06
Click to view 3D structure	MAP/microtubule affinity-regulating kinase 3	P27448	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.4392 Supporting Reference Compounds 627 E-value 3418.83
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.257 Low confidence Statistical Significance 0.4441 Supporting Reference Compounds 953 E-value 3456.97
Click to view 3D structure	Beta-lactamase	Q5J463	Salmonella choleraesuis (strain SC-B67)	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.255 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 19 E-value 15.492
Click to view 3D structure	Mannose-6-phosphate isomerase	P34949	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.0095 Supporting Reference Compounds 53 E-value 74.346
Click to view 3D structure	Serine/threonine-protein kinase TAO1	Q7L7X3	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.4632 Supporting Reference Compounds 620 E-value 3605.66
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.4781 Supporting Reference Compounds 715 E-value 3721.82
Click to view 3D structure	Alpha-1D adrenergic receptor	P23944	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.0807 Supporting Reference Compounds 105 E-value 627.932
Click to view 3D structure	Pup--protein ligase	Q8NQE1	Corynebacterium glutamicum	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.23 Low confidence Statistical Significance 9.80e-04 Supporting Reference Compounds 1 E-value 7.62922
Click to view 3D structure	Histamine H4 receptor	Q9H3N8	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.279 Low confidence Statistical Significance 0.1179 Supporting Reference Compounds 150 E-value 918.232