| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161329
Max Phase: Preclinical
Molecular Formula: C12H19NO
Molecular Weight: 193.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NCC(O)c1ccccc1
Standard InChI: InChI=1S/C12H19NO/c1-12(2,3)13-9-11(14)10-7-5-4-6-8-10/h4-8,11,13-14H,9H2,1-3H3
Standard InChI Key: NRVOOKOHYKJCPB-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-2 adrenergic receptor 182 Activities
Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 193.29 | Molecular Weight (Monoisotopic): 193.1467 | AlogP: 2.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 1.96 | CX LogD: -0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -0.19 |
References
| 1. IJzerman AP, Bultsma T, Timmerman H.. (1986) Quantitative evaluation of the beta 2-adrenoceptor intrinsic activity of N-tert-butylphenylethanolamines., 29 (4): [PMID:2870189] [10.1021/jm00154a020] |
Source
Source(1):