ID: ALA3289121

Max Phase: Preclinical

Molecular Formula: C16H14N2O2

Molecular Weight: 266.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccccc1-c1nc2ccccc2c(=O)[nH]1

Standard InChI:  InChI=1S/C16H14N2O2/c1-2-20-14-10-6-4-8-12(14)15-17-13-9-5-3-7-11(13)16(19)18-15/h3-10H,2H2,1H3,(H,17,18,19)

Standard InChI Key:  VETCOBUEDJYRRY-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: 266.30

Molecular Weight (Monoisotopic): 266.1055

AlogP: 2.99

#Rotatable Bonds: 3

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa: 3.38

CX LogP: 2.83

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.99

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. Bano B, Arshia, Khan KM, Kanwal, Fatima B, Taha M, Ismail NH, Wadood A, Ghufran M, Perveen S..  (2017)  Synthesis, in vitro β-glucuronidase inhibitory potential and molecular docking studies of quinolines.,  139  [PMID:28865280] [10.1016/j.ejmech.2017.08.052]

4. 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