ARSENIC TRIOXIDE DIETHANOLAMINE SALT

ID: ALA5308483

Chembl Id: CHEMBL5308483

Max Phase: Preclinical

Molecular Formula: H4As2O3

Molecular Weight: 201.87

Names and Identifiers

Canonical SMILES:  O[AsH]O[AsH]O

Standard InChI:  InChI=1S/As2H4O3/c3-1-5-2-4/h1-4H

Standard InChI Key:  NWBBZCLIZUATJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5308483

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 201.87

Molecular Weight (Monoisotopic): 201.8592

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

Source

Source(1):

• Fraunhofer HDAC6