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

ID: ALA5274738

Chembl Id: CHEMBL5274738

Max Phase: Preclinical

Molecular Formula: C26H21N3O4S

Molecular Weight: 471.54

Names and Identifiers

Canonical SMILES:  CCC1=C(C(=O)Oc2ccccc2)C(CN2C(=O)c3cccc4cccc(c34)C2=O)NC(=S)N1

Standard InChI:  InChI=1S/C26H21N3O4S/c1-2-19-22(25(32)33-16-10-4-3-5-11-16)20(28-26(34)27-19)14-29-23(30)17-12-6-8-15-9-7-13-18(21(15)17)24(29)31/h3-13,20H,2,14H2,1H3,(H2,27,28,34)

Standard InChI Key:  VQPJQPFEMPWORX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274738

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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: 471.54

Molecular Weight (Monoisotopic): 471.1253

AlogP: 3.55

#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: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.73

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