ID: ALA3289115

Max Phase: Preclinical

Molecular Formula: C16H14N2O3

Molecular Weight: 282.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O

Standard InChI:  InChI=1S/C16H14N2O3/c1-2-21-14-9-10(7-8-13(14)19)15-17-12-6-4-3-5-11(12)16(20)18-15/h3-9,19H,2H2,1H3,(H,17,18,20)

Standard InChI Key:  ACVBJGJCXIWMBN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 282.30

Molecular Weight (Monoisotopic): 282.1004

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 75.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.94

CX Basic pKa: 4.09

CX LogP: 2.52

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.54

References

1. Khan KM, Saad SM, Shaikh NN, Hussain S, Fakhri MI, Perveen S, Taha M, Choudhary MI..  (2014)  Synthesis and β-glucuronidase inhibitory activity of 2-arylquinazolin-4(3H)-ones.,  22  (13): [PMID:24844756] [10.1016/j.bmc.2014.04.039]

2. Javaid K, Saad SM, Rasheed S, Moin ST, Syed N, Fatima I, Salar U, Khan KM, Perveen S, Choudhary MI..  (2015)  2-Arylquinazolin-4(3H)-ones: A new class of α-glucosidase inhibitors.,  23  (23): [PMID:26552899] [10.1016/j.bmc.2015.10.038]

3. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P..  (2020)  Therapeutic significance of β-glucuronidase activity and its inhibitors: A review.,  187  [PMID:31835168] [10.1016/j.ejmech.2019.111921]

Source

Source(1):

• Scientific Literature