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

ID: ALA5270725

Chembl Id: CHEMBL5270725

Max Phase: Preclinical

Molecular Formula: C22H21N3O4S

Molecular Weight: 423.49

Names and Identifiers

Canonical SMILES:  CCCC1=C(C(=O)OC)C(CN2C(=O)c3cccc4cccc(c34)C2=O)NC(=S)N1

Standard InChI:  InChI=1S/C22H21N3O4S/c1-3-6-15-18(21(28)29-2)16(24-22(30)23-15)11-25-19(26)13-9-4-7-12-8-5-10-14(17(12)13)20(25)27/h4-5,7-10,16H,3,6,11H2,1-2H3,(H2,23,24,30)

Standard InChI Key:  BINVYVVZPXITGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270725

   ---

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: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.64

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