2,4-di(furan-2-yl)-6H-1,3-oxazin-6-one

ID: ALA4452759

Chembl Id: CHEMBL4452759

PubChem CID: 3718000

Max Phase: Preclinical

Molecular Formula: C12H7NO4

Molecular Weight: 229.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccco2)nc(-c2ccco2)o1

Standard InChI:  InChI=1S/C12H7NO4/c14-11-7-8(9-3-1-5-15-9)13-12(17-11)10-4-2-6-16-10/h1-7H

Standard InChI Key:  PRXYUSHWJZSSNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452759

   2,4-Bis(furan-2-yl)-1,3-oxazin-6-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 229.19

Molecular Weight (Monoisotopic): 229.0375

AlogP: 2.55

#Rotatable Bonds: 2

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: -1.13

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data