3-((4-bromobenzyl)amino)-2-(4-fluorophenyl)quinazolin-4(3H)-one

ID: ALA5270240

Chembl Id: CHEMBL5270240

Max Phase: Preclinical

Molecular Formula: C21H15BrFN3O

Molecular Weight: 424.27

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccc(F)cc2)n1NCc1ccc(Br)cc1

Standard InChI:  InChI=1S/C21H15BrFN3O/c22-16-9-5-14(6-10-16)13-24-26-20(15-7-11-17(23)12-8-15)25-19-4-2-1-3-18(19)21(26)27/h1-12,24H,13H2

Standard InChI Key:  VKSWZAKLOZVZNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270240

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 424.27

Molecular Weight (Monoisotopic): 423.0383

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.01

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.33

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature