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

ID: ALA5276151

Chembl Id: CHEMBL5276151

Max Phase: Preclinical

Molecular Formula: C22H24N5O7P

Molecular Weight: 501.44

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCCn1cc(CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C22H24N5O7P/c1-3-33-35(32,34-4-2)10-6-9-25-13-16(23-24-25)14-26-21(28)18-8-5-7-15-11-17(27(30)31)12-19(20(15)18)22(26)29/h5,7-8,11-13H,3-4,6,9-10,14H2,1-2H3

Standard InChI Key:  USQXMVOEADSXQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276151

   ---

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: 501.44

Molecular Weight (Monoisotopic): 501.1413

AlogP: 3.79

#Rotatable Bonds: 11

Polar Surface Area: 146.76

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.16

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: -1.31

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