| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA542763
Max Phase: Preclinical
Molecular Formula: C11H13BrN2O2
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Oc1ccc2c(c1)OC(C1=NCCN1)C2
Standard InChI: InChI=1S/C11H12N2O2.BrH/c14-8-2-1-7-5-10(15-9(7)6-8)11-12-3-4-13-11;/h1-2,6,10,14H,3-5H2,(H,12,13);1H
Standard InChI Key: XIWOBQWRGSGXLW-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-2 adrenergic receptor 120 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 204.23 | Molecular Weight (Monoisotopic): 204.0899 | AlogP: 0.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.85 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.80 | CX Basic pKa: 9.00 | CX LogP: 0.45 | CX LogD: -0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: 0.91 |
References
| 1. Chapleo CB, Myers PL, Butler RC, Davis JA, Doxey JC, Higgins SD, Myers M, Roach AG, Smith CF, Stillings MR.. (1984) Alpha-adrenoreceptor reagents. 2. Effects of modification of the 1,4-benzodioxan ring system on alpha-adrenoreceptor activity., 27 (5): [PMID:6143826] [10.1021/jm00371a003] |
Source
Source(1):