2-[4-(6,8-dichloro-2-oxo-chromen-3-yl)thiazol-2-yl]benzo[de]isoquinoline-1,3-dione

ID: ALA5283497

Chembl Id: CHEMBL5283497

Max Phase: Preclinical

Molecular Formula: C24H10Cl2N2O4S

Molecular Weight: 493.33

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1c1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1

Standard InChI:  InChI=1S/C24H10Cl2N2O4S/c25-13-7-12-8-16(23(31)32-20(12)17(26)9-13)18-10-33-24(27-18)28-21(29)14-5-1-3-11-4-2-6-15(19(11)14)22(28)30/h1-10H

Standard InChI Key:  JOGDMKMVVQSRCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283497

   ---

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: 493.33

Molecular Weight (Monoisotopic): 491.9738

AlogP: 6.18

#Rotatable Bonds: 2

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.22

Np Likeness Score: -1.10

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