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

ID: ALA5269833

Chembl Id: CHEMBL5269833

Max Phase: Preclinical

Molecular Formula: C21H22N5O7P

Molecular Weight: 487.41

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCn1cc(CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C21H22N5O7P/c1-3-32-34(31,33-4-2)9-8-24-12-15(22-23-24)13-25-20(27)17-7-5-6-14-10-16(26(29)30)11-18(19(14)17)21(25)28/h5-7,10-12H,3-4,8-9,13H2,1-2H3

Standard InChI Key:  PRHAVTLBKMUXJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269833

   ---

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: 487.41

Molecular Weight (Monoisotopic): 487.1257

AlogP: 3.40

#Rotatable Bonds: 10

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: 0.16

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -1.27

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