2-(1-ethoxy-3-(2-(4-nitrobenzylidene)hydrazinyl)-1,3-dioxopropan-2-yl)isoquinolinium bromide

ID: ALA3415443

Chembl Id: CHEMBL3415443

PubChem CID: 118733255

Max Phase: Preclinical

Molecular Formula: C21H19BrN4O5

Molecular Weight: 407.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)[n+]1ccc2ccccc2c1.[Br-]

Standard InChI:  InChI=1S/C21H18N4O5.BrH/c1-2-30-21(27)19(24-12-11-16-5-3-4-6-17(16)14-24)20(26)23-22-13-15-7-9-18(10-8-15)25(28)29;/h3-14,19H,2H2,1H3;1H/b22-13+;

Standard InChI Key:  HAVHQXBGNATEQB-PNAHYYPNSA-N

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: 407.41

Molecular Weight (Monoisotopic): 407.1350

AlogP: 2.29

#Rotatable Bonds: 7

Polar Surface Area: 114.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.11

CX Basic pKa: 0.78

CX LogP: -0.95

CX LogD: -0.95

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.16

Np Likeness Score: -1.15

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