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

ID: ALA5270450

Chembl Id: CHEMBL5270450

Max Phase: Preclinical

Molecular Formula: C21H22BrN4O6P

Molecular Weight: 537.31

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CC(O)n1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C21H22BrN4O6P/c1-3-31-33(30,32-4-2)12-18(27)26-11-13(23-24-26)10-25-20(28)15-7-5-6-14-17(22)9-8-16(19(14)15)21(25)29/h5-9,11,18,27H,3-4,10,12H2,1-2H3

Standard InChI Key:  QJLCFJHVXOHPPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270450

   ---

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: 537.31

Molecular Weight (Monoisotopic): 536.0460

AlogP: 3.75

#Rotatable Bonds: 9

Polar Surface Area: 123.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.37

CX Basic pKa:

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -0.84

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