3-Phenylsulfonyl-7,8-dihydroquinoline-2,5(1H,6H)-dione

ID: ALA2261732

Chembl Id: CHEMBL2261732

PubChem CID: 76319385

Max Phase: Preclinical

Molecular Formula: C15H13NO4S

Molecular Weight: 303.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCCc2[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc21

Standard InChI:  InChI=1S/C15H13NO4S/c17-13-8-4-7-12-11(13)9-14(15(18)16-12)21(19,20)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,18)

Standard InChI Key:  CNLMEPWFEOGZQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261732

   3-(Benzenesulfonyl)-1,6,7,8-tetrahydroquinoline-2,5-dione

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: 303.34

Molecular Weight (Monoisotopic): 303.0565

AlogP: 1.73

#Rotatable Bonds: 2

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: 10.17

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.21

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