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

ID: ALA5290078

Chembl Id: CHEMBL5290078

Max Phase: Preclinical

Molecular Formula: C20H20BrN4O5P

Molecular Weight: 507.28

Names and Identifiers

Canonical SMILES:  CCOP(=O)(Cn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C20H20BrN4O5P/c1-3-29-31(28,30-4-2)12-24-10-13(22-23-24)11-25-19(26)15-7-5-6-14-17(21)9-8-16(18(14)15)20(25)27/h5-10H,3-4,11-12H2,1-2H3

Standard InChI Key:  QIQZUPGOBUPWPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290078

   ---

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: 507.28

Molecular Weight (Monoisotopic): 506.0355

AlogP: 4.21

#Rotatable Bonds: 8

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: 0.09

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -1.12

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