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

ID: ALA5267090

Chembl Id: CHEMBL5267090

Max Phase: Preclinical

Molecular Formula: C21H22BrN4O5P

Molecular Weight: 521.31

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C21H22BrN4O5P/c1-3-30-32(29,31-4-2)11-10-25-12-14(23-24-25)13-26-20(27)16-7-5-6-15-18(22)9-8-17(19(15)16)21(26)28/h5-9,12H,3-4,10-11,13H2,1-2H3

Standard InChI Key:  GVFWHHGNERKLAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267090

   ---

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: 521.31

Molecular Weight (Monoisotopic): 520.0511

AlogP: 4.26

#Rotatable Bonds: 9

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: 2.62

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.14

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