| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1159889
Max Phase: Preclinical
Molecular Formula: C16H27NO2
Molecular Weight: 265.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)c1cccc(OCC(O)CNC(C)C)c1
Standard InChI: InChI=1S/C16H27NO2/c1-5-13(4)14-7-6-8-16(9-14)19-11-15(18)10-17-12(2)3/h6-9,12-13,15,17-18H,5,10-11H2,1-4H3
Standard InChI Key: PPYOOTZYZMMBNR-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-2 adrenergic receptor 182 Activities
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 |
|---|
Properties
| Molecular Weight: 265.40 | Molecular Weight (Monoisotopic): 265.2042 | AlogP: 2.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 3.28 | CX LogD: 1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.67 |
References
| 1. 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] |
Source
Source(1):