ID: ALA2261730

Max Phase: Preclinical

Molecular Formula: C14H13NO4S

Molecular Weight: 291.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1cc(S(=O)(=O)c2ccccc2)c(=O)[nH]c1C

Standard InChI:  InChI=1S/C14H13NO4S/c1-9-12(10(2)16)8-13(14(17)15-9)20(18,19)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,17)

Standard InChI Key:  KOAGRBGDRQGPIV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 291.33

Molecular Weight (Monoisotopic): 291.0565

AlogP: 1.72

#Rotatable Bonds: 3

Polar Surface Area: 84.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.20

CX Basic pKa:

CX LogP: 1.00

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.24

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