| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA168978
Max Phase: Preclinical
Molecular Formula: C15H11NO3
Molecular Weight: 253.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)OCC(c1nc3ccccc3o1)O2
Standard InChI: InChI=1S/C15H11NO3/c1-2-6-11-10(5-1)16-15(19-11)14-9-17-12-7-3-4-8-13(12)18-14/h1-8,14H,9H2
Standard InChI Key: CWCFMJLMWLEGKJ-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2b receptor 205 Activities
Adrenergic receptor alpha-1 5652 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 253.26 | Molecular Weight (Monoisotopic): 253.0739 | AlogP: 3.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -0.50 |
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):