1-Hydroxy-1-methyl-1,3-dihydrofuro[3,4-b]quinoxaline4,9 Dioxide

ID: ALA3249540

Chembl Id: CHEMBL3249540

Cas Number: 61675-90-9

PubChem CID: 12531936

Max Phase: Preclinical

Molecular Formula: C11H10N2O4

Molecular Weight: 234.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(O)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-]

Standard InChI:  InChI=1S/C11H10N2O4/c1-11(14)10-9(6-17-11)12(15)7-4-2-3-5-8(7)13(10)16/h2-5,14H,6H2,1H3

Standard InChI Key:  IRRITUGKFJKONO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3249540

   1-Hydroxy-1-methyl-1,3-dihydrofuro[3,4-b]quinoxaline 4,9-dioxide

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: 234.21

Molecular Weight (Monoisotopic): 234.0641

AlogP: -0.20

#Rotatable Bonds: ┄

Polar Surface Area: 83.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.21

CX Basic pKa: 0.43

CX LogP: -0.82

CX LogD: -0.82

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.51

Np Likeness Score: 0.58

References

1. Dirlam JP, Czuba LJ, Dominy BW, James RB, Pezzullo RM, Presslitz JE, Windisch WW..  (1979)  Synthesis and antibacterial activity of 1-hydroxy-1-methyl-1,3-dihydrofuro[3,4-b]quinoxaline 4,9-dioxide and related compounds.,  22  (9): [PMID:490559] [10.1021/jm00195a022]

Source

Source(1):

• Scientific Literature