ID: ALA5204347

Max Phase: Preclinical

Molecular Formula: C21H25F4N3O

Molecular Weight: 411.44

Representations

Canonical SMILES:  CCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N

Standard InChI:  InChI=1S/C21H25F4N3O/c1-2-3-4-5-6-18(29)28-17-12-11-16(19(22)20(17)26)27-13-14-7-9-15(10-8-14)21(23,24)25/h7-12,27H,2-6,13,26H2,1H3,(H,28,29)

Standard InChI Key:  BKABDNHQFZORDJ-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: 411.44

Molecular Weight (Monoisotopic): 411.1934

AlogP: 5.95

#Rotatable Bonds: 9

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: 3.37

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.27

Np Likeness Score: -1.06

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