ID: ALA5203966
Chembl Id: CHEMBL5203966
PubChem CID: 141286039
Max Phase: Preclinical
Molecular Formula: C11H17BrClFN2O
Molecular Weight: 291.16
Associated Items:
Canonical SMILES: CC(C)NC(CO)c1cc(F)c(N)c(Br)c1.Cl
Standard InChI: InChI=1S/C11H16BrFN2O.ClH/c1-6(2)15-10(5-16)7-3-8(12)11(14)9(13)4-7;/h3-4,6,10,15-16H,5,14H2,1-2H3;1H
Standard InChI Key: HRRHOLKXQBVSHK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 291.16 | Molecular Weight (Monoisotopic): 290.0430 | AlogP: 2.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.28 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.78 | CX LogP: 1.76 | CX LogD: 0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.65 |
| 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(1):
