2-[4-[(E)-2-pyridylmethyleneamino]butyl]benzo[de]isoquinoline-1,3-dione

ID: ALA5288414

Chembl Id: CHEMBL5288414

Max Phase: Preclinical

Molecular Formula: C22H19N3O2

Molecular Weight: 357.41

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1CCCC/N=C/c1ccccn1

Standard InChI:  InChI=1S/C22H19N3O2/c26-21-18-10-5-7-16-8-6-11-19(20(16)18)22(27)25(21)14-4-3-12-23-15-17-9-1-2-13-24-17/h1-2,5-11,13,15H,3-4,12,14H2/b23-15+

Standard InChI Key:  ACQRYARWHQCUFS-HZHRSRAPSA-N

Alternative Forms

1. Parent:

   

   ALA5288414

   ---

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: 357.41

Molecular Weight (Monoisotopic): 357.1477

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 62.63

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.64

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: -0.95

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