ID: ALA5197283

Max Phase: Preclinical

Molecular Formula: C20H24F3N3O

Molecular Weight: 379.43

Representations

Canonical SMILES:  CC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N

Standard InChI:  InChI=1S/C20H24F3N3O/c1-19(2,3)11-18(27)26-17-9-8-15(10-16(17)24)25-12-13-4-6-14(7-5-13)20(21,22)23/h4-10,25H,11-12,24H2,1-3H3,(H,26,27)

Standard InChI Key:  PQVFAZMGBYIYOF-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: 379.43

Molecular Weight (Monoisotopic): 379.1871

AlogP: 5.27

#Rotatable Bonds: 5

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.27

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.49

References

1. Musella S, Carotenuto L, Iraci N, Baroli G, Ciaglia T, Nappi P, Basilicata MG, Salviati E, Barrese V, Vestuto V, Pignataro G, Pepe G, Sommella E, Di Sarno V, Manfra M, Campiglia P, Gomez-Monterrey I, Bertamino A, Taglialatela M, Ostacolo C, Miceli F..  (2022)  Beyond Retigabine: Design, Synthesis, and Pharmacological Characterization of a Potent and Chemically Stable Neuronal Kv7 Channel Activator with Anticonvulsant Activity.,  65  (16.0): [PMID:35972998] [10.1021/acs.jmedchem.2c00911]

Source

Source(1):

• Scientific Literature