ID: ALA5174147

Max Phase: Preclinical

Molecular Formula: C20H15FN2O2

Molecular Weight: 334.35

Representations

Canonical SMILES:  O=C(Nc1cccc(C(=O)Nc2ccc(F)cc2)c1)c1ccccc1

Standard InChI:  InChI=1S/C20H15FN2O2/c21-16-9-11-17(12-10-16)22-20(25)15-7-4-8-18(13-15)23-19(24)14-5-2-1-3-6-14/h1-13H,(H,22,25)(H,23,24)

Standard InChI Key:  SAYDRTYXRXFEFP-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: 334.35

Molecular Weight (Monoisotopic): 334.1118

AlogP: 4.33

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.46

References

1. Arévalo B, Bedoya M, Kiper AK, Vergara F, Ramírez D, Mazola Y, Bustos D, Zúñiga R, Cikutovic R, Cayo A, Rinné S, Ramirez-Apan MT, Sepúlveda FV, Cerda O, López-Collazo E, Decher N, Zúñiga L, Gutierrez M, González W..  (2022)  Selective TASK-1 Inhibitor with a Defined Structure-Activity Relationship Reduces Cancer Cell Proliferation and Viability.,  65  (22.0): [PMID:36378530] [10.1021/acs.jmedchem.1c00378]

Source

Source(1):

• Scientific Literature