2-[4-(2-oxochromen-3-yl)thiazol-2-yl]benzo[de]isoquinoline-1,3-dione

ID: ALA5283853

Max Phase: Preclinical

Molecular Formula: C24H12N2O4S

Molecular Weight: 424.44

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1c1nc(-c2cc3ccccc3oc2=O)cs1

Standard InChI:  InChI=1S/C24H12N2O4S/c27-21-15-8-3-6-13-7-4-9-16(20(13)15)22(28)26(21)24-25-18(12-31-24)17-11-14-5-1-2-10-19(14)30-23(17)29/h1-12H

Standard InChI Key:  IIRHEKNYTNRGSA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283853

   ---

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: 424.44

Molecular Weight (Monoisotopic): 424.0518

AlogP: 4.87

#Rotatable Bonds: 2

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.88

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