diethyl (2-(((4-((6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-1H-1,2,3-triazol-1-yl)methyl)amino)-2-oxoethyl)phosphonate

ID: ALA5268628

Chembl Id: CHEMBL5268628

Max Phase: Preclinical

Molecular Formula: C22H23BrN5O6P

Molecular Weight: 564.33

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CC(=O)NCn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C22H23BrN5O6P/c1-3-33-35(32,34-4-2)12-19(29)24-13-27-10-14(25-26-27)11-28-21(30)16-7-5-6-15-18(23)9-8-17(20(15)16)22(28)31/h5-10H,3-4,11-13H2,1-2H3,(H,24,29)

Standard InChI Key:  ZGLHVQVWPSGLBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268628

   ---

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: 564.33

Molecular Weight (Monoisotopic): 563.0569

AlogP: 3.33

#Rotatable Bonds: 10

Polar Surface Area: 132.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa: 0.08

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.11

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