ID: ALA2261727

Max Phase: Preclinical

Molecular Formula: C25H17NO3

Molecular Weight: 379.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H17NO3/c27-23(18-12-6-2-7-13-18)20-16-21(24(28)19-14-8-3-9-15-19)25(29)26-22(20)17-10-4-1-5-11-17/h1-16H,(H,26,29)

Standard InChI Key:  QGAILZIDFDOLKM-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: 379.42

Molecular Weight (Monoisotopic): 379.1208

AlogP: 4.50

#Rotatable Bonds: 5

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: 9.79

CX Basic pKa:

CX LogP: 3.85

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.26

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