| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1159888
Max Phase: Preclinical
Molecular Formula: C13H18N2O2
Molecular Weight: 234.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(O)COc1ccccc1C#N
Standard InChI: InChI=1S/C13H18N2O2/c1-10(2)15-8-12(16)9-17-13-6-4-3-5-11(13)7-14/h3-6,10,12,15-16H,8-9H2,1-2H3
Standard InChI Key: YTTFGUYTPJYRBQ-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: 234.30 | Molecular Weight (Monoisotopic): 234.1368 | AlogP: 1.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.28 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 1.45 | CX LogD: -0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -1.08 |
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):