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ID: ALA354686
Max Phase: Preclinical
Molecular Formula: C11H12N2O4
Molecular Weight: 236.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\CC(=O)O)C1COc2ccccc2O1
Standard InChI: InChI=1S/C11H12N2O4/c12-11(13-5-10(14)15)9-6-16-7-3-1-2-4-8(7)17-9/h1-4,9H,5-6H2,(H2,12,13)(H,14,15)
Standard InChI Key: RFEOMKWTDNKXKN-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2b receptor 205 Activities
Adrenergic receptor alpha-1 5652 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 236.23 | Molecular Weight (Monoisotopic): 236.0797 | AlogP: 0.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.14 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.14 | CX Basic pKa: 8.73 | CX LogP: -1.50 | CX LogD: -1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 0.18 |
References
| 1. Chapleo CB, Myers PL, Butler RC, Doxey JC, Roach AG, Smith CF.. (1983) alpha-adrenoreceptor reagents. 1. Synthesis of some 1,4-benzodioxans as selective presynaptic alpha 2-adrenoreceptor antagonists and potential antidepressants., 26 (6): [PMID:6133953] [10.1021/jm00360a008] |
Source
Source(1):