ID: ALA4554461

Max Phase: Preclinical

Molecular Formula: C9H11ClFNO4S2

Molecular Weight: 315.78

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CN(C)S(=O)(=O)c1cc(CS(=O)(=O)F)ccc1Cl

Standard InChI:  InChI=1S/C9H11ClFNO4S2/c1-12(2)18(15,16)9-5-7(3-4-8(9)10)6-17(11,13)14/h3-5H,6H2,1-2H3

Standard InChI Key:  KPDSVEDFWVILDH-UHFFFAOYSA-N

Associated Targets(Human)

Glutathione transferase omega 1 164 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Glutathione S-transferase omega-1 11 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 315.78Molecular Weight (Monoisotopic): 314.9802AlogP: 1.39#Rotatable Bonds: 4
Polar Surface Area: 71.52Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 1.05CX LogD: 1.05
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.79Np Likeness Score: -1.52

References

1. Xie Y, Tummala P, Oakley AJ, Deora GS, Nakano Y, Rooke M, Cuellar ME, Strasser JM, Dahlin JL, Walters MA, Casarotto MG, Board PG, Baell JB..  (2020)  Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors.,  63  (6): [PMID:32105470] [10.1021/acs.jmedchem.9b01391]

Source