ID: ALA2261726

Max Phase: Preclinical

Molecular Formula: C15H13NO3

Molecular Weight: 255.27

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H13NO3/c1-9-12(10(2)17)8-13(15(19)16-9)14(18)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,16,19)

Standard InChI Key:  QXVSSANSVGCXGG-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: 255.27

Molecular Weight (Monoisotopic): 255.0895

AlogP: 2.12

#Rotatable Bonds: 3

Polar Surface Area: 67.00

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -0.65

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