ID: ALA5279691

Max Phase: Preclinical

Molecular Formula: C13H10F3N7

Molecular Weight: 321.27

Representations

Canonical SMILES:  Cc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1

Standard InChI:  InChI=1S/C13H10F3N7/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-5-3-2-4-8(9)11-20-22-23-21-11/h2-6H,1H3,(H,17,18,19)(H,20,21,22,23)

Standard InChI Key:  XXKGCSWBGJTTJM-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: 321.27

Molecular Weight (Monoisotopic): 321.0950

AlogP: 2.73

#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: 1.11

CX LogP: 2.84

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.12

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