| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA169624
Max Phase: Preclinical
Molecular Formula: C13H16N2O4
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)OC(C1=NCCN1)CO2
Standard InChI: InChI=1S/C13H16N2O4/c1-16-8-5-10-11(6-9(8)17-2)19-12(7-18-10)13-14-3-4-15-13/h5-6,12H,3-4,7H2,1-2H3,(H,14,15)
Standard InChI Key: BNOKWNSPVOHILS-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-2 812 Activities
Associated Targets(non-human)
Adenosine A2b receptor 205 Activities
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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: 264.28 | Molecular Weight (Monoisotopic): 264.1110 | AlogP: 0.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.31 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.62 | CX LogP: 0.45 | CX LogD: -0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: 0.44 |
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):