3-chloro-2-ethoxy-6-(phenylsulfonyl)pyridin-4-ol

ID: ALA443073

Chembl Id: CHEMBL443073

PubChem CID: 25034459

Max Phase: Preclinical

Molecular Formula: C13H12ClNO4S

Molecular Weight: 313.76

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1nc(S(=O)(=O)c2ccccc2)cc(O)c1Cl

Standard InChI:  InChI=1S/C13H12ClNO4S/c1-2-19-13-12(14)10(16)8-11(15-13)20(17,18)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)

Standard InChI Key:  LDIDQNTUDPABMP-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida maltosa (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 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: 313.76Molecular Weight (Monoisotopic): 313.0176AlogP: 2.67#Rotatable Bonds: 4
Polar Surface Area: 76.49Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.73CX Basic pKa: CX LogP: 3.40CX LogD: 3.24
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.94Np Likeness Score: -0.96

References

1. Hussain I, Yawer MA, Lalk M, Lindequist U, Villinger A, Fischer C, Langer P..  (2008)  Hetero-Diels-Alder reaction of 1,3-bis(trimethylsilyloxy)-1,3-butadienes with arylsulfonylcyanides. Synthesis and antimicrobial activity of 4-hydroxy-2-(arylsulfonyl)pyridines.,  16  (23): [PMID:18990580] [10.1016/j.bmc.2008.10.033]

Source