3-(4-Methoxybenzylamino)-2H-isoquinolin-1-one

ID: ALA3426981

Chembl Id: CHEMBL3426981

Max Phase: Preclinical

Molecular Formula: C17H16N2O2

Molecular Weight: 280.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2cc3ccccc3c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C17H16N2O2/c1-21-14-8-6-12(7-9-14)11-18-16-10-13-4-2-3-5-15(13)17(20)19-16/h2-10H,11H2,1H3,(H2,18,19,20)

Standard InChI Key:  IVAZHCBVWOTYMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426981

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.33

Molecular Weight (Monoisotopic): 280.1212

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 54.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.55

CX Basic pKa: 6.56

CX LogP: 2.82

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.58

References

1. George Rosenker KM, Paquette WD, Johnston PA, Sharlow ER, Vogt A, Bakan A, Lazo JS, Wipf P..  (2015)  Synthesis and biological evaluation of 3-aminoisoquinolin-1(2H)-one based inhibitors of the dual-specificity phosphatase Cdc25B.,  23  (12): [PMID:25703307] [10.1016/j.bmc.2015.01.043]

2. Hernandez CC, Tarfa RA, Miguel I Limcaoco J, Liu R, Mondal P, Hill C, Keith Duncan R, Tzounopoulos T, Stephenson CRJ, O'Meara MJ, Wipf P..  (2022)  Development of an automated screen for Kv7.2 potassium channels and discovery of a new agonist chemotype.,  71  [PMID:35671848] [10.1016/j.bmcl.2022.128841]

Source

Source(1):

• Scientific Literature