SID494108

ID: ALA2003451

Chembl Id: CHEMBL2003451

PubChem CID: 363568

Max Phase: Preclinical

Molecular Formula: C13H9NO5

Molecular Weight: 259.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC12C=CC(=O)N1c1ccccc1C(=O)O2

Standard InChI:  InChI=1S/C13H9NO5/c1-8(15)18-13-7-6-11(16)14(13)10-5-3-2-4-9(10)12(17)19-13/h2-7H,1H3

Standard InChI Key:  PEBATMLUABVPGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2003451

   1,5-Dioxo-5H-pyrrolo[1,2-a][3,1]benzoxazin-3a(1H)-yl acetate

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: 259.22

Molecular Weight (Monoisotopic): 259.0481

AlogP: 0.98

#Rotatable Bonds: 1

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: 0.82

References

1. PubChem BioAssay data set, 

2. Grande F, Occhiuzzi MA, Ioele G, Ragno G, Garofalo A..  (2018)  Benzopyrroloxazines containing a bridgehead nitrogen atom as promising scaffolds for the achievement of biologically active agents.,  151  [PMID:29609119] [10.1016/j.ejmech.2018.03.061]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays