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ALUMINIUM ACETOACETATE

Compound

Name and Classification

ID: CHEMBL3707335

Name: ALUMINIUM ACETOACETATE

Max Phase:

Unknown Learn more

Molecular Formula: C12H15AlO9

Molecular Weight: 330.23

Molecule Type: Small molecule

Synonyms and Trade Names:

ALUMINIUM ACETOACETATE

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs

Alternative Forms

Alternative forms of compound CHEMBL3707335

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Parent:

CHEMBL1230762

ACETOACETIC ACID

Alternative Forms:

CHEMBL3707335

ALUMINIUM ACETOACETATE

CHEMBL3891157

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1 - 2 out of 2

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL3707335 (ALUMINIUM ACETOACETATE) and its parent (CHEMBL1230762).

Bioactivity Summary

Total

Activity

Inhibition

Delta Tm

Include data from Alt. Forms

Showing data from CHEMBL3707335 (ALUMINIUM ACETOACETATE) and its parent (CHEMBL1230762).

Assay Summary

Total

F - Functional

B - Binding

Include data from Alt. Forms

Showing data from CHEMBL3707335 (ALUMINIUM ACETOACETATE) and its parent (CHEMBL1230762).

Target Summary

Total

Transporter

Enzyme

Epigenetic regulator

Literature

No data available. (Documents related to CHEMBL3707335 (ALUMINIUM ACETOACETATE))

The table below displays ChEMBL targets which are predicted to interact with ALUMINIUM ACETOACETATE (CHEMBL3707335). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not ALUMINIUM ACETOACETATE (CHEMBL3707335) 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	inactive	inactive	both	6
CHEMBL5062	Coagulation factor X	empty	empty	empty	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

ACETOACETIC ACID (CHEMBL1230762)

Molecular Weight:

102.09

Molecular Weight (Monoisotopic):

102.0317

AlogP:

0.05

#Rotatable Bonds:

Polar Surface Area:

54.37

Molecular Species:

ACID

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

4.02

CX Basic pKa:

CX LogP:

0.00

CX LogD:

-3.15

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.50

Np Likeness Score:

0.90

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 81044204 Alert Name: contains_metal 1 Alert ID: 81051489 Alert Name: crown_ether 2 Alert ID: 81106044 Alert Name: gte_3_COOH 3 1 - 3 out of 3
Dundee	4	Alert ID: 79655316 Alert Name: beta-keto/anhydride 1 1 out of 1
MLSMR	3	Alert ID: 81402074 Alert Name: unacceptable atoms 1 Alert ID: 81684504 Alert Name: Ketone 2 1 - 2 out of 2