diethyl ((4-((5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-1H-1,2,3-triazol-1-yl)methyl)phosphonate

ID: ALA5288021

Chembl Id: CHEMBL5288021

Max Phase: Preclinical

Molecular Formula: C20H20N5O7P

Molecular Weight: 473.38

Names and Identifiers

Canonical SMILES:  CCOP(=O)(Cn1cc(CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C20H20N5O7P/c1-3-31-33(30,32-4-2)12-23-10-14(21-22-23)11-24-19(26)16-7-5-6-13-8-15(25(28)29)9-17(18(13)16)20(24)27/h5-10H,3-4,11-12H2,1-2H3

Standard InChI Key:  LTSKKPIRWLOWNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288021

   ---

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: 473.38

Molecular Weight (Monoisotopic): 473.1100

AlogP: 3.36

#Rotatable Bonds: 9

Polar Surface Area: 146.76

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.09

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: -1.26

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