2-(3-(6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)phenyl)-6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazine-5,8-diium

ID: ALA5280239

Max Phase: Preclinical

Molecular Formula: C30H20N4O4+2

Molecular Weight: 500.51

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cccc(-c2cc[n+]3c(c2)-c2cccc[n+]2CC3)c1

Standard InChI:  InChI=1S/C30H20N4O4/c35-29-23-8-4-7-22-25(34(37)38)11-10-24(28(22)23)30(36)33(29)21-6-3-5-19(17-21)20-12-14-32-16-15-31-13-2-1-9-26(31)27(32)18-20/h1-14,17-18H,15-16H2/q+2

Standard InChI Key:  XGTLRCZTDHZPMC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  4   1   1  26   1  31   1  37  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5280239

   ---

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: 500.51

Molecular Weight (Monoisotopic): 500.1474

AlogP: 4.47

#Rotatable Bonds: 3

Polar Surface Area: 88.28

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.73

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