SID24784741

ID: ALA1375097

Chembl Id: CHEMBL1375097

Cas Number: 112170-26-0

PubChem CID: 2064173

Max Phase: Preclinical

Molecular Formula: C10H9N3O6S

Molecular Weight: 299.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNS(=O)(=O)c1ccc2nc(O)c(O)nc2c1

Standard InChI:  InChI=1S/C10H9N3O6S/c14-8(15)4-11-20(18,19)5-1-2-6-7(3-5)13-10(17)9(16)12-6/h1-3,11H,4H2,(H,12,16)(H,13,17)(H,14,15)

Standard InChI Key:  GKZUIFYTNMKFAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1375097

   (2,3-Dioxo-1,2,3,4-tetrahydro-quinoxaline-6-sulfonylamino)-acetic acid

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: 299.26

Molecular Weight (Monoisotopic): 299.0212

AlogP: -0.60

#Rotatable Bonds: 4

Polar Surface Area: 149.71

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.45

CX Basic pKa: ┄

CX LogP: 0.19

CX LogD: -3.33

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

2. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays