ID: ALA5276181

Max Phase: Preclinical

Molecular Formula: C14H11F2NO3

Molecular Weight: 279.24

Representations

Canonical SMILES:  O=C(O)c1ccccc1Nc1cccc(OC(F)F)c1

Standard InChI:  InChI=1S/C14H11F2NO3/c15-14(16)20-10-5-3-4-9(8-10)17-12-7-2-1-6-11(12)13(18)19/h1-8,14,17H,(H,18,19)

Standard InChI Key:  VHXVCZMDTOIYOB-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: 279.24

Molecular Weight (Monoisotopic): 279.0707

AlogP: 3.73

#Rotatable Bonds: 5

Polar Surface Area: 58.56

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.87

CX Basic pKa:

CX LogP: 5.14

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.60

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