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ID: ALA2261729
Max Phase: Preclinical
Molecular Formula: C22H17NO3
Molecular Weight: 343.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(C(=O)c3ccccc3)cc21
Standard InChI: InChI=1S/C22H17NO3/c24-20-12-16(14-7-3-1-4-8-14)11-19-17(20)13-18(22(26)23-19)21(25)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,23,26)
Standard InChI Key: WXATTZGHVLANOY-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: 343.38 | Molecular Weight (Monoisotopic): 343.1208 | AlogP: 3.52 | #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: 10.38 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.45 |
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] |
