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

ID: ALA5277526

Chembl Id: CHEMBL5277526

Max Phase: Preclinical

Molecular Formula: C20H17N3O5

Molecular Weight: 379.37

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)NC(=O)NC1CN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C20H17N3O5/c1-10-15(19(26)28-2)14(22-20(27)21-10)9-23-17(24)12-7-3-5-11-6-4-8-13(16(11)12)18(23)25/h3-8,14H,9H2,1-2H3,(H2,21,22,27)

Standard InChI Key:  VMICMCXJQOEJQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277526

   ---

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: 379.37

Molecular Weight (Monoisotopic): 379.1168

AlogP: 1.56

#Rotatable Bonds: 3

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -0.61

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