ID: ALA5205709

Max Phase: Preclinical

Molecular Formula: C19H15N3O3

Molecular Weight: 333.35

Representations

Canonical SMILES:  O=C(Nc1cccc(C(=O)Nc2ncccc2O)c1)c1ccccc1

Standard InChI:  InChI=1S/C19H15N3O3/c23-16-10-5-11-20-17(16)22-19(25)14-8-4-9-15(12-14)21-18(24)13-6-2-1-3-7-13/h1-12,23H,(H,21,24)(H,20,22,25)

Standard InChI Key:  VDFJSGKJFCDGKU-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: 333.35

Molecular Weight (Monoisotopic): 333.1113

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 91.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.02

CX Basic pKa: 3.02

CX LogP: 3.23

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.26

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