ethyl 4-((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-6-ethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA5278782

Chembl Id: CHEMBL5278782

Max Phase: Preclinical

Molecular Formula: C22H21N3O4S

Molecular Weight: 423.49

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(CC)NC(=S)NC1CN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C22H21N3O4S/c1-3-15-18(21(28)29-4-2)16(24-22(30)23-15)11-25-19(26)13-9-5-7-12-8-6-10-14(17(12)13)20(25)27/h5-10,16H,3-4,11H2,1-2H3,(H2,23,24,30)

Standard InChI Key:  FMASDFKRWDWCDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278782

   ---

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: 423.49

Molecular Weight (Monoisotopic): 423.1253

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.87

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.80

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