(E)-2-((3,4-dimethoxybenzylidene)amino)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA5266108

Chembl Id: CHEMBL5266108

Max Phase: Preclinical

Molecular Formula: C21H16N2O4

Molecular Weight: 360.37

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC

Standard InChI:  InChI=1S/C21H16N2O4/c1-26-17-10-9-13(11-18(17)27-2)12-22-23-20(24)15-7-3-5-14-6-4-8-16(19(14)15)21(23)25/h3-12H,1-2H3/b22-12+

Standard InChI Key:  ZWBJARBWCIMDTF-WSDLNYQXSA-N

Alternative Forms

1. Parent:

   

   ALA5266108

   ---

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: 360.37

Molecular Weight (Monoisotopic): 360.1110

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 68.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.57

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