ID: ALA5308488

Max Phase: Preclinical

Molecular Formula: C8H8Cl3NO

Molecular Weight: 240.52

Representations

Canonical SMILES:  OC(Cc1ccncc1)C(Cl)(Cl)Cl

Standard InChI:  InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2

Standard InChI Key:  NGTDJJKTGRNNAU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 240.52

Molecular Weight (Monoisotopic): 238.9671

AlogP: 2.36

#Rotatable Bonds: 2

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.29

CX Basic pKa: 5.38

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.81

Np Likeness Score: 0.17

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