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ID: ALA61325
Max Phase: Preclinical
Molecular Formula: C12H14N2O2
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C2=NCCN2)COc2ccccc2O1
Standard InChI: InChI=1S/C12H14N2O2/c1-12(11-13-6-7-14-11)8-15-9-4-2-3-5-10(9)16-12/h2-5H,6-8H2,1H3,(H,13,14)
Standard InChI Key: ZGEFIXIHFLIXCM-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2 receptor 1828 Activities
Adenosine A1 receptor 6163 Activities
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Adrenergic receptor alpha-2 3313 Activities
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Adrenergic receptor alpha-1 5652 Activities
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Rattus norvegicus 775804 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: 218.26 | Molecular Weight (Monoisotopic): 218.1055 | AlogP: 1.22 | #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: 8.64 | CX LogP: 1.20 | CX LogD: -0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 0.32 |
References
| 1. Welbourn AP, Chapleo CB, Lane AC, Myers PL, Roach AG, Smith CF, Stillings MR, Tulloch IF.. (1986) Alpha-adrenoreceptor reagents. 4. Resolution of some potent selective prejunctional alpha 2-adrenoreceptor antagonists., 29 (10): [PMID:2876101] [10.1021/jm00160a033] |
| 2. Welbourn AP, Chapleo CB, Lane AC, Myers PL, Roach AG, Smith CF, Stillings MR, Tulloch IF.. (1986) Alpha-adrenoreceptor reagents. 4. Resolution of some potent selective prejunctional alpha 2-adrenoreceptor antagonists., 29 (10): [PMID:2876101] [10.1021/jm00160a033] |
| 3. Welbourn AP, Chapleo CB, Lane AC, Myers PL, Roach AG, Smith CF, Stillings MR, Tulloch IF.. (1986) Alpha-adrenoreceptor reagents. 4. Resolution of some potent selective prejunctional alpha 2-adrenoreceptor antagonists., 29 (10): [PMID:2876101] [10.1021/jm00160a033] |
Source
Source(1):