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

ID: ALA5284606

Chembl Id: CHEMBL5284606

Max Phase: Preclinical

Molecular Formula: C23H26BrN4O5P

Molecular Weight: 549.36

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCCCn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C23H26BrN4O5P/c1-3-32-34(31,33-4-2)13-6-5-12-27-14-16(25-26-27)15-28-22(29)18-9-7-8-17-20(24)11-10-19(21(17)18)23(28)30/h7-11,14H,3-6,12-13,15H2,1-2H3

Standard InChI Key:  SNSFWGRMYGHBPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284606

   ---

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: 549.36

Molecular Weight (Monoisotopic): 548.0824

AlogP: 5.04

#Rotatable Bonds: 11

Polar Surface Area: 103.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.06

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: -1.19

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