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ID: ALA2261734
Max Phase: Preclinical
Molecular Formula: C13H17NO3
Molecular Weight: 235.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc(C(=O)C(C)(C)C)c(=O)[nH]c1C
Standard InChI: InChI=1S/C13H17NO3/c1-7-9(8(2)15)6-10(12(17)14-7)11(16)13(3,4)5/h6H,1-5H3,(H,14,17)
Standard InChI Key: TYNLORPLNKBYKX-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: 235.28 | Molecular Weight (Monoisotopic): 235.1208 | AlogP: 2.11 | #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: 10.44 | CX Basic pKa: | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -0.58 |
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] |
