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

ID: ALA5286221

Chembl Id: CHEMBL5286221

Max Phase: Preclinical

Molecular Formula: C19H16ClN3O2

Molecular Weight: 318.36

Names and Identifiers

Canonical SMILES:  Nc1ccc2c3c(cccc13)C(=O)N(CC[n+]1ccccc1)C2=O.[Cl-]

Standard InChI:  InChI=1S/C19H15N3O2.ClH/c20-16-8-7-15-17-13(16)5-4-6-14(17)18(23)22(19(15)24)12-11-21-9-2-1-3-10-21;/h1-10H,11-12H2,(H-,20,23,24);1H

Standard InChI Key:  JPNBWLNOXYXJAK-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: 318.36

Molecular Weight (Monoisotopic): 318.1237

AlogP: 2.01

#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: 2.47

CX LogP: -2.28

CX LogD: -2.28

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: -0.43

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