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ID: ALA2261731
Max Phase: Preclinical
Molecular Formula: C24H17NO4S
Molecular Weight: 415.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)c1cc(S(=O)(=O)c2ccccc2)c(=O)[nH]c1-c1ccccc1
Standard InChI: InChI=1S/C24H17NO4S/c26-23(18-12-6-2-7-13-18)20-16-21(30(28,29)19-14-8-3-9-15-19)24(27)25-22(20)17-10-4-1-5-11-17/h1-16H,(H,25,27)
Standard InChI Key: NWLLXYZNVRLDHH-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 415.47 | Molecular Weight (Monoisotopic): 415.0878 | AlogP: 4.11 | #Rotatable Bonds: 5 |
| 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: 9.57 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.75 |
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] |
