| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392260
Max Phase: Preclinical
Molecular Formula: C18H25N3O4
Molecular Weight: 329.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O.O=C(NCCNCC(O)COc1ccccc1)Nc1ccccc1
Standard InChI: InChI=1S/C18H23N3O3.H2O/c22-16(14-24-17-9-5-2-6-10-17)13-19-11-12-20-18(23)21-15-7-3-1-4-8-15;/h1-10,16,19,22H,11-14H2,(H2,20,21,23);1H2
Standard InChI Key: ZUKUXBZOAKLEDV-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 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: 329.40 | Molecular Weight (Monoisotopic): 329.1739 | AlogP: 1.84 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.62 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.46 | CX Basic pKa: 8.79 | CX LogP: 1.75 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.20 |
References
| 1. Lare MS, Smith LH.. (1982) Beta-adrenergic blocking agents. 22. 1-Phenoxy-3-[[(substituted-amido) alkyl]amino]-2-propanols., 25 (11): [PMID:6128420] [10.1021/jm00353a004] |
Source
Source(1):