N-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)-3-((3-methoxybenzyl)oxy)benzamide

ID: ALA5201148

Chembl Id: CHEMBL5201148

PubChem CID: 168292306

Max Phase: Preclinical

Molecular Formula: C22H20BNO5

Molecular Weight: 389.22

Names and Identifiers

Canonical SMILES:  COc1cccc(COc2cccc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2)c1

Standard InChI:  InChI=1S/C22H20BNO5/c1-27-19-6-2-4-15(10-19)13-28-20-7-3-5-16(11-20)22(25)24-18-9-8-17-14-29-23(26)21(17)12-18/h2-12,26H,13-14H2,1H3,(H,24,25)

Standard InChI Key:  DBTWLUWDUBDCRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201148

   ---

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: 389.22

Molecular Weight (Monoisotopic): 389.1435

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. Kühl N, Lang J, Leuthold MM, Klein CD..  (2022)  Discovery of potent benzoxaborole inhibitors against SARS-CoV-2 main and dengue virus proteases.,  240  [PMID:35863275] [10.1016/j.ejmech.2022.114585]

Source

Source(1):

• Scientific Literature