| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DETERENOL
ID: ALA109378
Max Phase: Unknown
Molecular Formula: C11H17NO2
Molecular Weight: 195.26
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (4): Dl-n-isopropyloctopamine | Isopropylnorsynephrine | Paraproterenol | PI-39
Synonyms from Alternative Forms(4):
Canonical SMILES: CC(C)NCC(O)c1ccc(O)cc1
Standard InChI: InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3
Standard InChI Key: MPCPSVWSWKWJLO-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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Beta-2 adrenergic receptor 1382 Activities
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Beta-1 adrenergic receptor 895 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: 195.26 | Molecular Weight (Monoisotopic): 195.1259 | AlogP: 1.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: 9.84 | CX LogP: 0.63 | CX LogD: -0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.68 | Np Likeness Score: 0.21 |
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] |
| 4. Jen T, Frazee JS, Schwartz MS, Kaiser C.. (1977) Adrenerigic agents. 7.1 Synthesis and beta-adrenergic agonist activity of several 2-pyridylethanolamines., 20 (10): [PMID:20503] [10.1021/jm00220a600] |
| 5. Jen T, Frazee JS, Schwartz MS, Erhard KF, Kaiser C.. (1977) Adrenergic agents. 8.1 Synthesis and beta-adrenergic agonist activity of some 3-tert-butylamino-2-(substituted phenyl)-1-propanols., 20 (10): [PMID:20504] [10.1021/jm00220a007] |
Source
Source(1):