2-(6-((pyridin-2-ylmethyl)amino)hexyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA5265946

Chembl Id: CHEMBL5265946

Max Phase: Preclinical

Molecular Formula: C24H25N3O2

Molecular Weight: 387.48

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCNCc1ccccn1

Standard InChI:  InChI=1S/C24H25N3O2/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/h3,5,7-13,15,25H,1-2,4,6,14,16-17H2

Standard InChI Key:  XHDZPJDDYCEYTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5265946

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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: 387.48

Molecular Weight (Monoisotopic): 387.1947

AlogP: 4.18

#Rotatable Bonds: 9

Polar Surface Area: 62.30

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 3.60

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.12

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