5-Benzoyl-6-phenyl-3-phenylsulfonylpyridin-2(1H)-one

ID: ALA2261731

Chembl Id: CHEMBL2261731

PubChem CID: 76319384

Max Phase: Preclinical

Molecular Formula: C24H17NO4S

Molecular Weight: 415.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)c1cc(S(=O)(=O)c2ccccc2)c(=O)[nH]c1-c1ccccc1

Standard InChI:  InChI=1S/C24H17NO4S/c26-23(18-12-6-2-7-13-18)20-16-21(30(28,29)19-14-8-3-9-15-19)24(27)25-22(20)17-10-4-1-5-11-17/h1-16H,(H,25,27)

Standard InChI Key:  NWLLXYZNVRLDHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261731

   3-(benzenesulfonyl)-5-benzoyl-6-phenyl-1H-pyridin-2-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: 415.47

Molecular Weight (Monoisotopic): 415.0878

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 84.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.57

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.75

References

1. Mosti L, Fossa P, Menozzi G, Trincavelli L, Floreani M.  (2008)  Quinolinedione nucleus as a novel scaffold for A1 and A2A adenosine receptor antagonists,  17  (9): [10.1007/s00044-008-9100-9]

Source

Source(1):

• Scientific Literature