2-Methyl-6-(phenylsulfonyl)-3-(phenylthio)pyridin-4-ol

ID: ALA511505

Chembl Id: CHEMBL511505

PubChem CID: 44588148

Max Phase: Preclinical

Molecular Formula: C18H15NO3S2

Molecular Weight: 357.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(S(=O)(=O)c2ccccc2)cc(O)c1Sc1ccccc1

Standard InChI:  InChI=1S/C18H15NO3S2/c1-13-18(23-14-8-4-2-5-9-14)16(20)12-17(19-13)24(21,22)15-10-6-3-7-11-15/h2-12H,1H3,(H,19,20)

Standard InChI Key:  NZMIXGDAWZAOAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA511505

   6-(benzenesulfonyl)-2-methyl-3-phenylsulfanyl-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: 357.46

Molecular Weight (Monoisotopic): 357.0493

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 67.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.60

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -0.89

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