ID: ALA2261733

Max Phase: Preclinical

Molecular Formula: C21H17NO4S

Molecular Weight: 379.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc21

Standard InChI:  InChI=1S/C21H17NO4S/c23-19-12-15(14-7-3-1-4-8-14)11-18-17(19)13-20(21(24)22-18)27(25,26)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24)

Standard InChI Key:  MJAGRLIEJNEITD-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: 379.44

Molecular Weight (Monoisotopic): 379.0878

AlogP: 3.12

#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: 10.16

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.76

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