diethyl (2-(2-(4-((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethyl)phosphonate

ID: ALA5265844

Chembl Id: CHEMBL5265844

Max Phase: Preclinical

Molecular Formula: C23H27N4O6P

Molecular Weight: 486.47

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCOCCn1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C23H27N4O6P/c1-3-32-34(30,33-4-2)14-13-31-12-11-26-15-18(24-25-26)16-27-22(28)19-9-5-7-17-8-6-10-20(21(17)19)23(27)29/h5-10,15H,3-4,11-14,16H2,1-2H3

Standard InChI Key:  PLEXODOSXWJMSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5265844

   ---

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: 486.47

Molecular Weight (Monoisotopic): 486.1668

AlogP: 3.51

#Rotatable Bonds: 12

Polar Surface Area: 112.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.04

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -1.15

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