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Alizarin Red S

Compound

Name and Classification

ID: CHEMBL175336

Name: Alizarin Red S

Max Phase:

Preclinical Learn more

Molecular Formula: C14H7NaO7S

Molecular Weight: 342.26

Molecule Type: Small molecule

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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PubChem BioAssays Scientific Literature SureChEMBL Patent Bioactivity Data

Alternative Forms

Alternative forms of compound CHEMBL175336

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Parent:

CHEMBL1206015

ALIZARIN RED

Alternative Forms:

CHEMBL175336

Alizarin Red S

1 out of 1

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL175336 (Alizarin Red S) and its parent (CHEMBL1206015).

Bioactivity Summary

Total

GI50

IC50

Inhibition

MIC

Include data from Alt. Forms

Showing data from CHEMBL175336 (Alizarin Red S) and its parent (CHEMBL1206015).

Assay Summary

Total

F - Functional

B - Binding

Include data from Alt. Forms

Showing data from CHEMBL175336 (Alizarin Red S) and its parent (CHEMBL1206015).

Target Summary

Total

N/A

Enzyme

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

Bioorg Med Chem Lett

J Agric Food Chem

N/A

Eur J Med Chem

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with Alizarin Red S (CHEMBL175336). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not Alizarin Red S (CHEMBL175336) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4

Target	Target Pref. Name	Confidence 70%	Confidence 80%	Confidence 90%	Activity Threshold
CHEMBL2902	Dihydrofolate reductase	inactive	inactive	inactive	6
CHEMBL2725	Beta-lactamase	empty	both	both	6
CHEMBL5062	Coagulation factor X	active	active	active	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	empty	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	empty	inactive	inactive	6

Calculated Properties

Calculated properties from parent

ALIZARIN RED (CHEMBL1206015)

Molecular Weight:

320.28

Molecular Weight (Monoisotopic):

319.9991

AlogP:

1.12

#Rotatable Bonds:

Polar Surface Area:

128.97

Molecular Species:

ACID

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

-2.80

CX Basic pKa:

CX LogP:

2.79

CX LogD:

0.32

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.45

Np Likeness Score:

0.56

Structural Alerts

Alert Set	Priority	Alerts
Glaxo	8	Alert ID: 79238633 Alert Name: N1 Quinones 1 1 out of 1
PAINS	6	Alert ID: 81296349 Alert Name: quinone_A(370) 1 1 out of 1
Dundee	4	Alert ID: 79664912 Alert Name: catechol 1 Alert ID: 80813022 Alert Name: Sulfonic acid 2 1 - 2 out of 2
MLSMR	3	Alert ID: 81550971 Alert Name: Ketone 1 Alert ID: 83529975 Alert Name: Dye 4 2 Alert ID: 83570007 Alert Name: quinone 3 1 - 3 out of 3