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

ID: ALA5289578

Chembl Id: CHEMBL5289578

Max Phase: Preclinical

Molecular Formula: C22H24N5O6P

Molecular Weight: 485.44

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CC(=O)NCn1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C22H24N5O6P/c1-3-32-34(31,33-4-2)13-19(28)23-14-26-11-16(24-25-26)12-27-21(29)17-9-5-7-15-8-6-10-18(20(15)17)22(27)30/h5-11H,3-4,12-14H2,1-2H3,(H,23,28)

Standard InChI Key:  NBTRGVTZLUWMIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289578

   ---

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: 485.44

Molecular Weight (Monoisotopic): 485.1464

AlogP: 2.57

#Rotatable Bonds: 10

Polar Surface Area: 132.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.91

CX Basic pKa: 0.08

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.02

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