| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA168351
Max Phase: Preclinical
Molecular Formula: C14H19N3O2
Molecular Weight: 261.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(NN1CCCCC1)C1COc2ccccc2O1
Standard InChI: InChI=1S/C14H19N3O2/c15-14(16-17-8-4-1-5-9-17)13-10-18-11-6-2-3-7-12(11)19-13/h2-3,6-7,13H,1,4-5,8-10H2,(H2,15,16)
Standard InChI Key: XLPRKQMSHSKWBQ-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: 261.32 | Molecular Weight (Monoisotopic): 261.1477 | AlogP: 1.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.58 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.83 | CX LogP: 1.22 | CX LogD: -0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: -0.24 |
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):