3,3-Dimethyl-N-(1-(4-(trifluoromethyl)benzyl)-1H-indol-5-yl)-butanamide

ID: ALA4457044

Chembl Id: CHEMBL4457044

PubChem CID: 155491025

Max Phase: Preclinical

Molecular Formula: C22H23F3N2O

Molecular Weight: 388.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1

Standard InChI:  InChI=1S/C22H23F3N2O/c1-21(2,3)13-20(28)26-18-8-9-19-16(12-18)10-11-27(19)14-15-4-6-17(7-5-15)22(23,24)25/h4-12H,13-14H2,1-3H3,(H,26,28)

Standard InChI Key:  UPJZNVXWEWWVLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457044

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 388.43

Molecular Weight (Monoisotopic): 388.1762

AlogP: 6.08

#Rotatable Bonds: 4

Polar Surface Area: 34.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.68

References

1. Ostacolo C, Miceli F, Di Sarno V, Nappi P, Iraci N, Soldovieri MV, Ciaglia T, Ambrosino P, Vestuto V, Lauritano A, Musella S, Pepe G, Basilicata MG, Manfra M, Perinelli DR, Novellino E, Bertamino A, Gomez-Monterrey IM, Campiglia P, Taglialatela M..  (2020)  Synthesis and Pharmacological Characterization of Conformationally Restricted Retigabine Analogues as Novel Neuronal Kv7 Channel Activators.,  63  (1): [PMID:31815462] [10.1021/acs.jmedchem.9b00796]

Source

Source(1):

• Scientific Literature