ID: ALA5274977

Max Phase: Preclinical

Molecular Formula: C12H8F3N3O2

Molecular Weight: 283.21

Representations

Canonical SMILES:  O=C(O)c1ccccc1Nc1nccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C12H8F3N3O2/c13-12(14,15)9-5-6-16-11(18-9)17-8-4-2-1-3-7(8)10(19)20/h1-6H,(H,19,20)(H,16,17,18)

Standard InChI Key:  ODQJGPRZYNKNSW-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: 283.21

Molecular Weight (Monoisotopic): 283.0569

AlogP: 2.94

#Rotatable Bonds: 3

Polar Surface Area: 75.11

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.48

CX Basic pKa: 0.16

CX LogP: 4.39

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -1.42

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