2-(methoxymethyl)-6-tosylpyridin-4-ol

ID: ALA461464

Chembl Id: CHEMBL461464

PubChem CID: 44588091

Max Phase: Preclinical

Molecular Formula: C14H15NO4S

Molecular Weight: 293.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCc1cc(O)cc(S(=O)(=O)c2ccc(C)cc2)n1

Standard InChI:  InChI=1S/C14H15NO4S/c1-10-3-5-13(6-4-10)20(17,18)14-8-12(16)7-11(15-14)9-19-2/h3-8H,9H2,1-2H3,(H,15,16)

Standard InChI Key:  NRXWYQWFHAACOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA461464

   2-(methoxymethyl)-6-(4-methylphenyl)sulfonyl-1H-pyridin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.34

Molecular Weight (Monoisotopic): 293.0722

AlogP: 2.07

#Rotatable Bonds: 4

Polar Surface Area: 76.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.87

CX Basic pKa: ┄

CX LogP: 2.47

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -0.87

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

Source(1):

• Scientific Literature