ID: ALA5274304

Max Phase: Preclinical

Molecular Formula: C12H8F3N7

Molecular Weight: 307.24

Representations

Canonical SMILES:  FC(F)(F)c1ccnc(Nc2ccccc2-c2nnn[nH]2)n1

Standard InChI:  InChI=1S/C12H8F3N7/c13-12(14,15)9-5-6-16-11(18-9)17-8-4-2-1-3-7(8)10-19-21-22-20-10/h1-6H,(H,16,17,18)(H,19,20,21,22)

Standard InChI Key:  YRFFLBFMYIZEMA-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: 307.24

Molecular Weight (Monoisotopic): 307.0793

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 92.27

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.22

CX Basic pKa: 0.39

CX LogP: 2.71

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -2.09

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