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

ID: ALA5284101

Chembl Id: CHEMBL5284101

Max Phase: Preclinical

Molecular Formula: C22H24BrN4O5P

Molecular Weight: 535.34

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCCn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C22H24BrN4O5P/c1-3-31-33(30,32-4-2)12-6-11-26-13-15(24-25-26)14-27-21(28)17-8-5-7-16-19(23)10-9-18(20(16)17)22(27)29/h5,7-10,13H,3-4,6,11-12,14H2,1-2H3

Standard InChI Key:  KBBWOIJJEQPZHY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284101

   ---

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: 535.34

Molecular Weight (Monoisotopic): 534.0668

AlogP: 4.65

#Rotatable Bonds: 10

Polar Surface Area: 103.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.16

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -1.18

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