ID: ALA2261736

Max Phase: Preclinical

Molecular Formula: C20H21NO3

Molecular Weight: 323.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)c1cc2c([nH]c1=O)CC(c1ccccc1)CC2=O

Standard InChI:  InChI=1S/C20H21NO3/c1-20(2,3)18(23)15-11-14-16(21-19(15)24)9-13(10-17(14)22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,21,24)

Standard InChI Key:  UAWCCUPYYLZMFD-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: 323.39

Molecular Weight (Monoisotopic): 323.1521

AlogP: 3.52

#Rotatable Bonds: 2

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: 10.40

CX Basic pKa:

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.44

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