ID: ALA3289116

Max Phase: Preclinical

Molecular Formula: C14H9N3O3

Molecular Weight: 267.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(-c2ccccc2[N+](=O)[O-])nc2ccccc12

Standard InChI:  InChI=1S/C14H9N3O3/c18-14-9-5-1-3-7-11(9)15-13(16-14)10-6-2-4-8-12(10)17(19)20/h1-8H,(H,15,16,18)

Standard InChI Key:  XRUALMVDXOBYSP-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: 267.24

Molecular Weight (Monoisotopic): 267.0644

AlogP: 2.50

#Rotatable Bonds: 2

Polar Surface Area: 88.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.80

CX Basic pKa: 2.15

CX LogP: 2.57

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -1.13

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