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

ID: ALA5274576

Chembl Id: CHEMBL5274576

Max Phase: Preclinical

Molecular Formula: C22H24BrN4O6P

Molecular Weight: 551.33

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCOCn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C22H24BrN4O6P/c1-3-32-34(30,33-4-2)11-10-31-14-26-12-15(24-25-26)13-27-21(28)17-7-5-6-16-19(23)9-8-18(20(16)17)22(27)29/h5-9,12H,3-4,10-11,13-14H2,1-2H3

Standard InChI Key:  QGPRURKIWJEJRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274576

   ---

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: 551.33

Molecular Weight (Monoisotopic): 550.0617

AlogP: 4.23

#Rotatable Bonds: 11

Polar Surface Area: 112.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.01

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -1.04

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