ID: ALA5268924

Max Phase: Preclinical

Molecular Formula: C16H16F3N7

Molecular Weight: 363.35

Representations

Canonical SMILES:  CC(C)(C)c1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1

Standard InChI:  InChI=1S/C16H16F3N7/c1-15(2,3)11-8-12(16(17,18)19)22-14(21-11)20-10-7-5-4-6-9(10)13-23-25-26-24-13/h4-8H,1-3H3,(H,20,21,22)(H,23,24,25,26)

Standard InChI Key:  IPMPKASHGHNCGO-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: 363.35

Molecular Weight (Monoisotopic): 363.1419

AlogP: 3.72

#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: 0.60

CX LogP: 4.64

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -1.78

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