2-isopropoxy-6-(phenylsulfonyl)pyridin-4-ol

ID: ALA458501

Chembl Id: CHEMBL458501

PubChem CID: 44588116

Max Phase: Preclinical

Molecular Formula: C14H15NO4S

Molecular Weight: 293.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(O)cc(S(=O)(=O)c2ccccc2)n1

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

Standard InChI Key:  FVDSNQMIDMNSNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA458501

   2-(benzenesulfonyl)-6-propan-2-yloxy-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: 2.41

#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: 9.03

CX Basic pKa: ┄

CX LogP: 3.21

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -0.88

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