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ID: ALA168773
Max Phase: Preclinical
Molecular Formula: C11H11BrN2O2
Molecular Weight: 283.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccc2c(c1)OCC(C1=NCCN1)O2
Standard InChI: InChI=1S/C11H11BrN2O2/c12-7-1-2-8-9(5-7)15-6-10(16-8)11-13-3-4-14-11/h1-2,5,10H,3-4,6H2,(H,13,14)
Standard InChI Key: NXUJKJDBQASYIB-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2b receptor 205 Activities
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: 283.13 | Molecular Weight (Monoisotopic): 282.0004 | AlogP: 1.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.85 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.62 | CX LogP: 1.54 | CX LogD: 0.32 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.85 | Np Likeness Score: 0.07 |
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):