ID: ALA3289124

Max Phase: Preclinical

Molecular Formula: C14H9BrN2O2

Molecular Weight: 317.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(-c2c(O)cccc2Br)nc2ccccc12

Standard InChI:  InChI=1S/C14H9BrN2O2/c15-9-5-3-7-11(18)12(9)13-16-10-6-2-1-4-8(10)14(19)17-13/h1-7,18H,(H,16,17,19)

Standard InChI Key:  LHMMDOKMWWYKEI-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: 317.14

Molecular Weight (Monoisotopic): 315.9847

AlogP: 3.06

#Rotatable Bonds: 1

Polar Surface Area: 65.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.52

CX Basic pKa: 2.26

CX LogP: 3.09

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.47

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