Diethyl {2-benzyl-5-[(3-benzyl-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]isoxazolidin-3-yl}phosphonate

ID: ALA4082408

PubChem CID: 137647904

Max Phase: Preclinical

Molecular Formula: C30H34N3O6P

Molecular Weight: 563.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C1CC(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)ON1Cc1ccccc1

Standard InChI:  InChI=1S/C30H34N3O6P/c1-3-37-40(36,38-4-2)28-19-25(39-33(28)21-24-15-9-6-10-16-24)22-31-27-18-12-11-17-26(27)29(34)32(30(31)35)20-23-13-7-5-8-14-23/h5-18,25,28H,3-4,19-22H2,1-2H3

Standard InChI Key:  GDYWTXUZEUGWSB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4082408

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 563.59

Molecular Weight (Monoisotopic): 563.2185

AlogP: 5.01

#Rotatable Bonds: 11

Polar Surface Area: 92.00

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.44

References

1. Piotrowska DG, Andrei G, Schols D, Snoeck R, Łysakowska M..  (2017)  Synthesis, anti-varicella-zoster virus and anti-cytomegalovirus activity of quinazoline-2,4-diones containing isoxazolidine and phosphonate substructures.,  126  [PMID:27750154] [10.1016/j.ejmech.2016.10.002]

2. Piotrowska DG, Andrei G, Schols D, Snoeck R, Łysakowska M..  (2017)  Synthesis, anti-varicella-zoster virus and anti-cytomegalovirus activity of quinazoline-2,4-diones containing isoxazolidine and phosphonate substructures.,  126  [PMID:27750154] [10.1016/j.ejmech.2016.10.002]

Source

Source(1):

• Scientific Literature