ID: ALA3289114

Max Phase: Preclinical

Molecular Formula: C17H16N2O4

Molecular Weight: 312.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC

Standard InChI:  InChI=1S/C17H16N2O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)16-18-12-7-5-4-6-11(12)17(20)19-16/h4-9H,1-3H3,(H,18,19,20)

Standard InChI Key:  JEYDRCKHKAQDDS-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: 312.33

Molecular Weight (Monoisotopic): 312.1110

AlogP: 2.62

#Rotatable Bonds: 4

Polar Surface Area: 73.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.95

CX Basic pKa: 3.58

CX LogP: 2.15

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -0.44

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]

Source

Source(1):

• Scientific Literature