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

ID: ALA5286871

Max Phase: Preclinical

Molecular Formula: C22H25N4O6P

Molecular Weight: 472.44

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CC(O)Cn1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C22H25N4O6P/c1-3-31-33(30,32-4-2)14-17(27)13-25-11-16(23-24-25)12-26-21(28)18-9-5-7-15-8-6-10-19(20(15)18)22(26)29/h5-11,17,27H,3-4,12-14H2,1-2H3

Standard InChI Key:  LNPTVOXNPMSALZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 33 32  1  0
 24 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286871

   ---

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: 472.44

Molecular Weight (Monoisotopic): 472.1512

AlogP: 2.85

#Rotatable Bonds: 10

Polar Surface Area: 123.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.15

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -0.90

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