2-(1-ethoxy-1,3-dioxo-3-(phenethylamino)propan-2-yl)isoquinolinium

ID: ALA3415439

Chembl Id: CHEMBL3415439

PubChem CID: 118733253

Max Phase: Preclinical

Molecular Formula: C22H23N2O3+

Molecular Weight: 363.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C(=O)NCCc1ccccc1)[n+]1ccc2ccccc2c1

Standard InChI:  InChI=1S/C22H22N2O3/c1-2-27-22(26)20(21(25)23-14-12-17-8-4-3-5-9-17)24-15-13-18-10-6-7-11-19(18)16-24/h3-11,13,15-16,20H,2,12,14H2,1H3/p+1

Standard InChI Key:  CVWDHYDHJXQDIZ-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA3415439

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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: 363.44

Molecular Weight (Monoisotopic): 363.1703

AlogP: 2.59

#Rotatable Bonds: 7

Polar Surface Area: 59.28

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: ┄

CX LogP: -0.79

CX LogD: -0.79

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.44

References

1. Abd El-Gaber MK, Hassan HY, Mahfouz NM, Farag HH, Bekhit AA..  (2015)  Synthesis, biological investigation and molecular docking study of N-malonyl-1,2-dihydroisoquinoline derivatives as brain specific and shelf-stable MAO inhibitors.,  93  [PMID:25732770] [10.1016/j.ejmech.2015.02.039]

Source

Source(1):

• Scientific Literature