ID: ALA5181189

Max Phase: Preclinical

Molecular Formula: C17H13N3O2S

Molecular Weight: 323.38

Representations

Canonical SMILES:  O=C(Nc1cccc(C(=O)Nc2nccs2)c1)c1ccccc1

Standard InChI:  InChI=1S/C17H13N3O2S/c21-15(12-5-2-1-3-6-12)19-14-8-4-7-13(11-14)16(22)20-17-18-9-10-23-17/h1-11H,(H,19,21)(H,18,20,22)

Standard InChI Key:  YLAIIHGBBKNEMU-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: 323.38

Molecular Weight (Monoisotopic): 323.0728

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.38

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.89

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