ID: ALA5273955

Max Phase: Preclinical

Molecular Formula: C16H10F3NO2

Molecular Weight: 305.25

Representations

Canonical SMILES:  C#Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H10F3NO2/c1-2-10-7-11(16(17,18)19)9-12(8-10)20-14-6-4-3-5-13(14)15(21)22/h1,3-9,20H,(H,21,22)

Standard InChI Key:  ADYZEYUMYXAEPW-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: 305.25

Molecular Weight (Monoisotopic): 305.0664

AlogP: 4.13

#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: 3.87

CX Basic pKa:

CX LogP: 5.40

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -1.35

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