2-[6-[(E)-2-pyridylmethyleneamino]hexyl]benzo[de]isoquinoline-1,3-dione

ID: ALA5268793

Chembl Id: CHEMBL5268793

Max Phase: Preclinical

Molecular Formula: C24H23N3O2

Molecular Weight: 385.47

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1CCCCCC/N=C/c1ccccn1

Standard InChI:  InChI=1S/C24H23N3O2/c28-23-20-12-7-9-18-10-8-13-21(22(18)20)24(29)27(23)16-6-2-1-4-14-25-17-19-11-3-5-15-26-19/h3,5,7-13,15,17H,1-2,4,6,14,16H2/b25-17+

Standard InChI Key:  KMJJOYOTKDCFJJ-KOEQRZSOSA-N

Alternative Forms

1. Parent:

   

   ALA5268793

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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: 385.47

Molecular Weight (Monoisotopic): 385.1790

AlogP: 4.51

#Rotatable Bonds: 8

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: 3.63

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -0.85

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