| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA321468
Max Phase: Preclinical
Molecular Formula: C12H19NO3
Molecular Weight: 225.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(O)c1ccc(O)c(CO)c1
Standard InChI: InChI=1S/C12H19NO3/c1-8(2)13-6-12(16)9-3-4-11(15)10(5-9)7-14/h3-5,8,12-16H,6-7H2,1-2H3
Standard InChI Key: NUXIPOBJYISIHW-UHFFFAOYSA-N
Associated Targets(Human)
Beta-2 adrenergic receptor 11824 Activities
Associated Targets(non-human)
Beta-2 adrenergic receptor 182 Activities
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Canis familiaris 36305 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 |
|---|
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: 225.29 | Molecular Weight (Monoisotopic): 225.1365 | AlogP: 0.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 9.35 | CX LogP: 0.09 | CX LogD: -1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: 0.59 |
References
| 1. Donné-Op den Kelder GM, Bultsma T, Timmerman H, Rademaker B.. (1988) Mapping of the beta 2-adrenoceptor on Chang liver cells. Differences between high- and low-affinity receptor states., 31 (6): [PMID:2836587] [10.1021/jm00401a004] |
| 2. IJzerman AP, Aué GH, Bultsma T, Linschoten MR, Timmerman H.. (1985) Quantitative evaluation of the beta 2-adrenoceptor affinity of phenoxypropanolamines and phenylethanolamines., 28 (9): [PMID:2993621] [10.1021/jm00147a037] |
| 3. Barlow JJ, Main BG, Snow HM.. (1981) Beta-adrenoceptor stimulant properties of amidoalkylamino-substituted 1-aryl-2-ethanols and 1-(aryloxy)-2-propanols., 24 (3): [PMID:6115058] [10.1021/jm00135a015] |
Source
Source(1):