ID: ALA3289122

Max Phase: Preclinical

Molecular Formula: C15H12N2O3

Molecular Weight: 268.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(O)c(-c2nc3ccccc3c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C15H12N2O3/c1-20-9-6-7-13(18)11(8-9)14-16-12-5-3-2-4-10(12)15(19)17-14/h2-8,18H,1H3,(H,16,17,19)

Standard InChI Key:  PPYBJHGHAKXDOM-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: 268.27

Molecular Weight (Monoisotopic): 268.0848

AlogP: 2.30

#Rotatable Bonds: 2

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: 7.85

CX Basic pKa: 3.05

CX LogP: 2.17

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.42

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