4-(2-(6-amino-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-1-methylpyridin-1-ium chloride

ID: ALA5272101

Chembl Id: CHEMBL5272101

Max Phase: Preclinical

Molecular Formula: C20H18ClN3O2

Molecular Weight: 332.38

Names and Identifiers

Canonical SMILES:  C[n+]1ccc(CCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)cc1.[Cl-]

Standard InChI:  InChI=1S/C20H17N3O2.ClH/c1-22-10-7-13(8-11-22)9-12-23-19(24)15-4-2-3-14-17(21)6-5-16(18(14)15)20(23)25;/h2-8,10-11H,9,12H2,1H3,(H-,21,24,25);1H

Standard InChI Key:  VZQPIWCUOHUOGA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 332.38

Molecular Weight (Monoisotopic): 332.1394

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 67.28

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.58

CX LogP: -2.07

CX LogD: -2.07

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -0.51

References

1. Tomczyk MD, Walczak KZ..  (2018)  l,8-Naphthalimide based DNA intercalators and anticancer agents. A systematic review from 2007 to 2017.,  159  [PMID:30312931] [10.1016/j.ejmech.2018.09.055]

Source

Source(1):

• Scientific Literature