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

ID: ALA5286297

Chembl Id: CHEMBL5286297

Max Phase: Preclinical

Molecular Formula: C23H26N5O7P

Molecular Weight: 515.46

Names and Identifiers

Canonical SMILES:  CCOP(=O)(CCCCn1cc(CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)nn1)OCC

Standard InChI:  InChI=1S/C23H26N5O7P/c1-3-34-36(33,35-4-2)11-6-5-10-26-14-17(24-25-26)15-27-22(29)19-9-7-8-16-12-18(28(31)32)13-20(21(16)19)23(27)30/h7-9,12-14H,3-6,10-11,15H2,1-2H3

Standard InChI Key:  NOGQWLNIWQHRPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286297

   ---

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: 515.46

Molecular Weight (Monoisotopic): 515.1570

AlogP: 4.18

#Rotatable Bonds: 12

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: 0.06

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: -1.30

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