ID: ALA5278171

Max Phase: Preclinical

Molecular Formula: C15H12F3NO2

Molecular Weight: 295.26

Representations

Canonical SMILES:  Cc1ccc(Nc2ccccc2C(=O)O)cc1C(F)(F)F

Standard InChI:  InChI=1S/C15H12F3NO2/c1-9-6-7-10(8-12(9)15(16,17)18)19-13-5-3-2-4-11(13)14(20)21/h2-8,19H,1H3,(H,20,21)

Standard InChI Key:  LGXDZGGZCODRTB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 295.26

Molecular Weight (Monoisotopic): 295.0820

AlogP: 4.46

#Rotatable Bonds: 3

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.89

CX Basic pKa:

CX LogP: 5.76

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.22

References

1. Waterloo L, Hübner H, Fierro F, Pfeiffer T, Brox R, Löber S, Weikert D, Niv MY, Gmeiner P..  (2023)  Discovery of 2-Aminopyrimidines as Potent Agonists for the Bitter Taste Receptor TAS2R14.,  66  (5): [PMID:36847646] [10.1021/acs.jmedchem.2c01997]

Source

Source(1):

• Scientific Literature