ID: ALA5265867

Max Phase: Preclinical

Molecular Formula: C13H9F3N6

Molecular Weight: 306.25

Representations

Canonical SMILES:  FC(F)(F)c1cc(Nc2ccccc2-c2nnn[nH]2)ccn1

Standard InChI:  InChI=1S/C13H9F3N6/c14-13(15,16)11-7-8(5-6-17-11)18-10-4-2-1-3-9(10)12-19-21-22-20-12/h1-7H,(H,17,18)(H,19,20,21,22)

Standard InChI Key:  FABSLLUFGSVEFU-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: 306.25

Molecular Weight (Monoisotopic): 306.0841

AlogP: 3.02

#Rotatable Bonds: 3

Polar Surface Area: 79.38

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.31

CX Basic pKa: 4.20

CX LogP: 2.21

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.86

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