| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200165
Max Phase: Preclinical
Molecular Formula: C13H19BrClFN2O
Molecular Weight: 317.20
Associated Items:
Representations
Canonical SMILES: Cl.Nc1c(F)cc(C(CO)NC2CCCC2)cc1Br
Standard InChI: InChI=1S/C13H18BrFN2O.ClH/c14-10-5-8(6-11(15)13(10)16)12(7-18)17-9-3-1-2-4-9;/h5-6,9,12,17-18H,1-4,7,16H2;1H
Standard InChI Key: JVACREQONILIGM-UHFFFAOYSA-N
Associated Targets(Human)
Beta-2 adrenergic receptor 11824 Activities
Beta-1 adrenergic receptor 6630 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 317.20 | Molecular Weight (Monoisotopic): 316.0587 | AlogP: 2.74 | #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: 8.99 | CX LogP: 2.34 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.54 |
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):