| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA553966
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.c1ccc(CCC2(C3=NCCN3)Cc3ccccc3O2)cc1
Standard InChI: InChI=1S/C19H20N2O.ClH/c1-2-6-15(7-3-1)10-11-19(18-20-12-13-21-18)14-16-8-4-5-9-17(16)22-19;/h1-9H,10-14H2,(H,20,21);1H
Standard InChI Key: YGRJSILRHFJGPQ-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: 292.38 | Molecular Weight (Monoisotopic): 292.1576 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| 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: 3.67 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: 0.35 |
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):