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

ID: ALA3415444

Chembl Id: CHEMBL3415444

PubChem CID: 118733258

Max Phase: Preclinical

Molecular Formula: C21H19BrClN3O3

Molecular Weight: 396.85

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H18ClN3O3.BrH/c1-2-28-21(27)19(25-12-11-16-5-3-4-6-17(16)14-25)20(26)24-23-13-15-7-9-18(22)10-8-15;/h3-14,19H,2H2,1H3;1H/b23-13+;

Standard InChI Key:  KCSLMQOJEWXCKC-PUZWSPMBSA-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: 396.85

Molecular Weight (Monoisotopic): 396.1109

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 71.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.11

CX Basic pKa: 1.10

CX LogP: -0.29

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.23

Np Likeness Score: -1.07

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