3-Methanesulfonylmethyl-1-oxy-quinoxaline-2-carboxylic acid methylamide

ID: ALA278048

Chembl Id: CHEMBL278048

PubChem CID: 44269187

Max Phase: Preclinical

Molecular Formula: C12H13N3O4S

Molecular Weight: 295.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1c(CS(C)(=O)=O)nc2ccccc2[n+]1[O-]

Standard InChI:  InChI=1S/C12H13N3O4S/c1-13-12(16)11-9(7-20(2,18)19)14-8-5-3-4-6-10(8)15(11)17/h3-6H,7H2,1-2H3,(H,13,16)

Standard InChI Key:  HGDKQMPYILIRIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA278048

   N-methyl-3-(methylsulfonylmethyl)-1-oxidoquinoxalin-1-ium-2-carboxamide

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: 295.32

Molecular Weight (Monoisotopic): 295.0627

AlogP: -0.23

#Rotatable Bonds: 3

Polar Surface Area: 103.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.95

CX Basic pKa: 1.36

CX LogP: -1.30

CX LogD: -1.30

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -1.00

References

1. Dirlam JP, Presslitz JE, Williams BJ..  (1983)  Synthesis and antibacterial activity of some 3-[(alkylthio)methyl]quinoxaline 1-oxide derivatives.,  26  (8): [PMID:6876079] [10.1021/jm00362a007]

Source

Source(1):

• Scientific Literature