2-[4-(6-chloro-2-oxo-chromen-3-yl)thiazol-2-yl]benzo[de]isoquinoline-1,3-dione

ID: ALA5277915

Max Phase: Preclinical

Molecular Formula: C24H11ClN2O4S

Molecular Weight: 458.88

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1

Standard InChI:  InChI=1S/C24H11ClN2O4S/c25-14-7-8-19-13(9-14)10-17(23(30)31-19)18-11-32-24(26-18)27-21(28)15-5-1-3-12-4-2-6-16(20(12)15)22(27)29/h1-11H

Standard InChI Key:  BIYYIHLBROYARE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5277915

   ---

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: 458.88

Molecular Weight (Monoisotopic): 458.0128

AlogP: 5.52

#Rotatable Bonds: 2

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -1.09

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