| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192613
Max Phase: Preclinical
Molecular Formula: C12H17BrClF3N2O
Molecular Weight: 341.17
Associated Items:
Representations
Canonical SMILES: CC(C)NC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
Standard InChI: InChI=1S/C12H16BrF3N2O.ClH/c1-6(2)18-10(5-19)7-3-8(12(14,15)16)11(17)9(13)4-7;/h3-4,6,10,18-19H,5,17H2,1-2H3;1H
Standard InChI Key: YYKIGWKRLFONMH-UHFFFAOYSA-N
Associated Targets(Human)
Beta-2 adrenergic receptor 11824 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 341.17 | Molecular Weight (Monoisotopic): 340.0398 | AlogP: 3.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.28 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.88 | CX LogP: 2.49 | CX LogD: 1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.58 |
References
| 1. Xing G, Li D, Woo AY, Zhi Z, Ji L, Xing R, Lv H, He B, An H, Zhao H, Lin B, Pan L, Cheng M.. (2022) Discovery of a Highly Selective β2-Adrenoceptor Agonist with a 2-Amino-2-phenylethanol Scaffold as an Oral Antiasthmatic Agent., 65 (7.0): [PMID:35360904] [10.1021/acs.jmedchem.1c02006] |
Source
Source(1):