| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA353804
Max Phase: Preclinical
Molecular Formula: C11H12N2O3
Molecular Weight: 220.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc2c1OCC(C1=NCCN1)O2
Standard InChI: InChI=1S/C11H12N2O3/c14-7-2-1-3-8-10(7)15-6-9(16-8)11-12-4-5-13-11/h1-3,9,14H,4-6H2,(H,12,13)
Standard InChI Key: HFZOOIVMEANEBM-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 |
|---|
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: 220.23 | Molecular Weight (Monoisotopic): 220.0848 | AlogP: 0.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.08 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: 8.60 | CX LogP: 0.28 | CX LogD: -0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: 0.98 |
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):