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

ID: ALA5275468

Chembl Id: CHEMBL5275468

Max Phase: Preclinical

Molecular Formula: C21H19N3O4S

Molecular Weight: 409.47

Names and Identifiers

Canonical SMILES:  CCC1=C(C(=O)OC)C(CN2C(=O)c3cccc4cccc(c34)C2=O)NC(=S)N1

Standard InChI:  InChI=1S/C21H19N3O4S/c1-3-14-17(20(27)28-2)15(23-21(29)22-14)10-24-18(25)12-8-4-6-11-7-5-9-13(16(11)12)19(24)26/h4-9,15H,3,10H2,1-2H3,(H2,22,23,29)

Standard InChI Key:  FVAWLUFFOMQHFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275468

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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: 409.47

Molecular Weight (Monoisotopic): 409.1096

AlogP: 2.12

#Rotatable Bonds: 4

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: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.71

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