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ID: ALA2261735
Max Phase: Preclinical
Molecular Formula: C14H17NO3
Molecular Weight: 247.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)c1cc2c([nH]c1=O)CCCC2=O
Standard InChI: InChI=1S/C14H17NO3/c1-14(2,3)12(17)9-7-8-10(15-13(9)18)5-4-6-11(8)16/h7H,4-6H2,1-3H3,(H,15,18)
Standard InChI Key: KLCMPTBKOAGWSC-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: 247.29 | Molecular Weight (Monoisotopic): 247.1208 | AlogP: 2.12 | #Rotatable Bonds: 1 |
| 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: 10.40 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.77 |
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] |
