ID: ALA3623735

Max Phase: Preclinical

Molecular Formula: C13H10F5NO2S

Molecular Weight: 339.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccccc1Nc1cccc(S(F)(F)(F)(F)F)c1

Standard InChI:  InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-5-3-4-9(8-10)19-12-7-2-1-6-11(12)13(20)21/h1-8,19H,(H,20,21)

Standard InChI Key:  AOSAIHVVLGCXQM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 339.29

Molecular Weight (Monoisotopic): 339.0352

AlogP: 5.79

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.86

CX Basic pKa:

CX LogP: 6.00

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.66

References

1. Hendriks CM, Penning TM, Zang T, Wiemuth D, Gründer S, Sanhueza IA, Schoenebeck F, Bolm C..  (2015)  Pentafluorosulfanyl-containing flufenamic acid analogs: Syntheses, properties and biological activities.,  25  (20): [PMID:26372652] [10.1016/j.bmcl.2015.09.012]

2. 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