2-(2-dimethylamino-ethyl)-5-(3-methoxyphenyl)-benzo[de]isoquinoline-1,3-dione

ID: ALA2442956

Chembl Id: CHEMBL2442956

PubChem CID: 72203813

Max Phase: Preclinical

Molecular Formula: C23H22N2O3

Molecular Weight: 374.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)c1

Standard InChI:  InChI=1S/C23H22N2O3/c1-24(2)10-11-25-22(26)19-9-5-7-16-12-17(14-20(21(16)19)23(25)27)15-6-4-8-18(13-15)28-3/h4-9,12-14H,10-11H2,1-3H3

Standard InChI Key:  XATHFMDNDYGQFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2442956

   2-[2-(Dimethylamino)ethyl]-5-(3-methoxyphenyl)benzo[de]isoquinoline-1,3-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.44

Molecular Weight (Monoisotopic): 374.1630

AlogP: 3.67

#Rotatable Bonds: 5

Polar Surface Area: 49.85

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.52

CX LogP: 3.41

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.66

References

1. Quintana-Espinoza P, García-Luis J, Amesty A, Martín-Rodríguez P, Lorenzo-Castrillejo I, Ravelo AG, Fernández-Pérez L, Machín F, Estévez-Braun A..  (2013)  Synthesis and study of antiproliferative, antitopoisomerase II, DNA-intercalating and DNA-damaging activities of arylnaphthalimides.,  21  (21): [PMID:24054489] [10.1016/j.bmc.2013.08.039]

Source

Source(1):

• Scientific Literature