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

ID: ALA5289287

Chembl Id: CHEMBL5289287

Max Phase: Preclinical

Molecular Formula: C23H26BrN4O6P

Molecular Weight: 565.36

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCOCCn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C23H26BrN4O6P/c1-3-33-35(31,34-4-2)13-12-32-11-10-27-14-16(25-26-27)15-28-22(29)18-7-5-6-17-20(24)9-8-19(21(17)18)23(28)30/h5-9,14H,3-4,10-13,15H2,1-2H3

Standard InChI Key:  XNBUBMNCOUDYTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289287

   ---

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: 565.36

Molecular Weight (Monoisotopic): 564.0773

AlogP: 4.27

#Rotatable Bonds: 12

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: 0.04

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: -1.24

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