ID: ALA5277281

Max Phase: Preclinical

Molecular Formula: C13H7F3N8

Molecular Weight: 332.25

Representations

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

Standard InChI:  InChI=1S/C13H7F3N8/c14-13(15,16)10-5-7(6-17)18-12(20-10)19-9-4-2-1-3-8(9)11-21-23-24-22-11/h1-5H,(H,18,19,20)(H,21,22,23,24)

Standard InChI Key:  RMBLOXIBSMNOQD-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: 332.25

Molecular Weight (Monoisotopic): 332.0746

AlogP: 2.29

#Rotatable Bonds: 3

Polar Surface Area: 116.06

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.22

CX Basic pKa:

CX LogP: 2.95

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -2.08

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