1-(2-(3-chlorophenyl)-6-hydroxybenzofuran-5-yl)ethan-1-one

ID: ALA5272219

Chembl Id: CHEMBL5272219

Max Phase: Preclinical

Molecular Formula: C16H11ClO3

Molecular Weight: 286.71

Names and Identifiers

Canonical SMILES:  CC(=O)c1cc2cc(-c3cccc(Cl)c3)oc2cc1O

Standard InChI:  InChI=1S/C16H11ClO3/c1-9(18)13-6-11-7-15(20-16(11)8-14(13)19)10-3-2-4-12(17)5-10/h2-8,19H,1H3

Standard InChI Key:  KFKQYYRKLORISV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272219

   ---

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: 286.71

Molecular Weight (Monoisotopic): 286.0397

AlogP: 4.66

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: 0.02

References

1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A..  (2020)  Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus.,  207  [PMID:32871344] [10.1016/j.ejmech.2020.112742]

Source

Source(1):

• Scientific Literature