menaphthyl sulfonate

ID: ALA1205554

Chembl Id: CHEMBL1205554

PubChem CID: 11419880

Max Phase: Preclinical

Molecular Formula: C11H10O3S

Molecular Weight: 222.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Menaphthyl Sulfonate | Menaphthyl Sulfonate|SCHEMBL294032|CHEMBL1205554

Canonical SMILES:  O=S(=O)(O)Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C11H10O3S/c12-15(13,14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,12,13,14)

Standard InChI Key:  IHYQMTYKGRHILX-UHFFFAOYSA-N

Alternative Forms

  1. Alternative Forms:

  2. Parent:

Associated Targets(Human)

GSTT2 Tdark Glutathione S-transferase theta 2 (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 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: 222.26Molecular Weight (Monoisotopic): 222.0351AlogP: 2.23#Rotatable Bonds: 2
Polar Surface Area: 54.37Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: -0.69CX Basic pKa: CX LogP: 1.91CX LogD: -0.47
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.79Np Likeness Score: -0.37

References

1.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 
2. Meanwell NA..  (2018)  Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design.,  61  (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788]

Source