2-(4-bromophenyl)-8-methylquinazolin-4(3H)-one

ID: ALA3098937

Chembl Id: CHEMBL3098937

PubChem CID: 136215897

Max Phase: Preclinical

Molecular Formula: C15H11BrN2O

Molecular Weight: 315.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12

Standard InChI:  InChI=1S/C15H11BrN2O/c1-9-3-2-4-12-13(9)17-14(18-15(12)19)10-5-7-11(16)8-6-10/h2-8H,1H3,(H,17,18,19)

Standard InChI Key:  RVVUDOUAVPTCLH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3098937

   ---

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

Calculated Properties

Molecular Weight: 315.17

Molecular Weight (Monoisotopic): 314.0055

AlogP: 3.66

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.12

CX Basic pKa: 4.74

CX LogP: 3.91

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.09

References

1. Nathubhai A, Wood PJ, Lloyd MD, Thompson AS, Threadgill MD..  (2013)  Design and Discovery of 2-Arylquinazolin-4-ones as Potent and Selective Inhibitors of Tankyrases.,  4  (12): [PMID:24900625] [10.1021/ml400260b]

2. Nathubhai A, Haikarainen T, Hayward PC, Muñoz-Descalzo S, Thompson AS, Lloyd MD, Lehtiö L, Threadgill MD..  (2016)  Structure-activity relationships of 2-arylquinazolin-4-ones as highly selective and potent inhibitors of the tankyrases.,  118  [PMID:27163581] [10.1016/j.ejmech.2016.04.041]

3. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J..  (2021)  Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer.,  64  (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799]

Source

Source(1):

• Scientific Literature