ID: ALA2252860

Max Phase: Preclinical

Molecular Formula: C10H10N2O4S

Molecular Weight: 254.27

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccccc1-c1nnc(S(C)(=O)=O)o1

Standard InChI:  InChI=1S/C10H10N2O4S/c1-15-8-6-4-3-5-7(8)9-11-12-10(16-9)17(2,13)14/h3-6H,1-2H3

Standard InChI Key:  VGKSBXDIAUCDDS-UHFFFAOYSA-N

Associated Targets(non-human)

Cytospora 178 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium oxysporum 3998 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 254.27Molecular Weight (Monoisotopic): 254.0361AlogP: 1.15#Rotatable Bonds: 3
Polar Surface Area: 82.29Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 0.35CX LogD: 0.35
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.82Np Likeness Score: -0.95

References

1. Xu W, He J, He M, Han F, Chen X, Pan Z, Wang J, Tong M..  (2011)  Synthesis and antifungal activity of novel sulfone derivatives containing 1,3,4-oxadiazole moieties.,  16  (11): [PMID:22045041] [10.3390/molecules16119129]

Source