ID: ALA5280454

Max Phase: Preclinical

Molecular Formula: C14H8F3N7

Molecular Weight: 331.26

Representations

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

Standard InChI:  InChI=1S/C14H8F3N7/c1-2-8-7-11(14(15,16)17)20-13(18-8)19-10-6-4-3-5-9(10)12-21-23-24-22-12/h1,3-7H,(H,18,19,20)(H,21,22,23,24)

Standard InChI Key:  QOGAFGFOVSLLDS-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: 331.26

Molecular Weight (Monoisotopic): 331.0793

AlogP: 2.40

#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: 0.06

CX LogP: 3.25

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.92

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