| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA540844
Max Phase: Preclinical
Molecular Formula: C16H23ClN2O
Molecular Weight: 258.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC1(C2=NCCN2)Cc2ccccc2O1.Cl
Standard InChI: InChI=1S/C16H22N2O.ClH/c1-2-3-6-9-16(15-17-10-11-18-15)12-13-7-4-5-8-14(13)19-16;/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,17,18);1H
Standard InChI Key: HTUCIRJMDVFKFA-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-2 adrenergic receptor 120 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: 258.36 | Molecular Weight (Monoisotopic): 258.1732 | AlogP: 2.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 33.62 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.05 | CX LogP: 3.43 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: 0.55 |
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):