N-(2-Amino-3-fluoro-4-((4-(trifluoromethyl)benzyl)amino)phenyl)-3,3-dimethylbutanamide

ID: ALA5204124

Chembl Id: CHEMBL5204124

PubChem CID: 148983099

Max Phase: Preclinical

Molecular Formula: C20H23F4N3O

Molecular Weight: 397.42

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H23F4N3O/c1-19(2,3)10-16(28)27-15-9-8-14(17(21)18(15)25)26-11-12-4-6-13(7-5-12)20(22,23)24/h4-9,26H,10-11,25H2,1-3H3,(H,27,28)

Standard InChI Key:  PWCWJGVVNQGGDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204124

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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

Calculated Properties

Molecular Weight: 397.42

Molecular Weight (Monoisotopic): 397.1777

AlogP: 5.41

#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: 3.38

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.36

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