3-Chloro-2-ethoxy-6-tosylpyridin-4-ol

ID: ALA457876

Chembl Id: CHEMBL457876

PubChem CID: 25147726

Max Phase: Preclinical

Molecular Formula: C14H14ClNO4S

Molecular Weight: 327.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1nc(S(=O)(=O)c2ccc(C)cc2)cc(O)c1Cl

Standard InChI:  InChI=1S/C14H14ClNO4S/c1-3-20-14-13(15)11(17)8-12(16-14)21(18,19)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,16,17)

Standard InChI Key:  NSUGGROPMPIMFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA457876

   3-chloro-2-ethoxy-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: 327.79

Molecular Weight (Monoisotopic): 327.0332

AlogP: 2.98

#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: 7.73

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.75

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -1.01

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