ID: ALA5268477

Max Phase: Preclinical

Molecular Formula: C13H9F3N2O2

Molecular Weight: 282.22

Representations

Canonical SMILES:  O=C(O)c1ccccc1Nc1cncc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C13H9F3N2O2/c14-13(15,16)8-5-9(7-17-6-8)18-11-4-2-1-3-10(11)12(19)20/h1-7,18H,(H,19,20)

Standard InChI Key:  ITVIZZLLYSHIRR-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: 282.22

Molecular Weight (Monoisotopic): 282.0616

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.71

CX Basic pKa: 4.48

CX LogP: 3.27

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -1.28

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