3-Benzenesulfonyl-4-methoxy-furazan 2-oxide

ID: ALA292635

Chembl Id: CHEMBL292635

PubChem CID: 15290152

Max Phase: Preclinical

Molecular Formula: C9H8N2O5S

Molecular Weight: 256.24

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C9H8N2O5S/c1-15-8-9(11(12)16-10-8)17(13,14)7-5-3-2-4-6-7/h2-6H,1H3

Standard InChI Key:  XVNIYPMJNCBPTH-UHFFFAOYSA-N

Associated Targets(Human)

143B (353 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hs-578T (29457 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

KBALB cell line (25 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EMT6 (738 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

Calculated Properties

Molecular Weight: 256.24Molecular Weight (Monoisotopic): 256.0154AlogP: 0.15#Rotatable Bonds: 3
Polar Surface Area: 96.34Molecular Species: HBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -0.03CX LogD: -0.03
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.73Np Likeness Score: -1.12

References

1. Moharram S, Zhou A, Wiebe LI, Knaus EE..  (2004)  Design and synthesis of 3'- and 5'-O-(3-benzenesulfonylfuroxan-4-yl)-2'-deoxyuridines: biological evaluation as hybrid nitric oxide donor-nucleoside anticancer agents.,  47  (7): [PMID:15027876] [10.1021/jm030544m]

Source