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

ID: ALA5276044

Chembl Id: CHEMBL5276044

Max Phase: Preclinical

Molecular Formula: C21H16F3N3O4S

Molecular Weight: 463.44

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H16F3N3O4S/c1-2-13-16(19(30)31-21(22,23)24)14(26-20(32)25-13)9-27-17(28)11-7-3-5-10-6-4-8-12(15(10)11)18(27)29/h3-8,14H,2,9H2,1H3,(H2,25,26,32)

Standard InChI Key:  AXWQVESVKKKNGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276044

   ---

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: 463.44

Molecular Weight (Monoisotopic): 463.0814

AlogP: 3.01

#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: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.79

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