| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276803
Max Phase: Preclinical
Molecular Formula: C22H32N2O7
Molecular Weight: 320.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccccc1/C(C)=N/OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C18H28N2O3.C4H4O4/c1-6-11-22-17-10-8-7-9-16(17)14(2)20-23-13-15(21)12-19-18(3,4)5;5-3(6)1-2-4(7)8/h6-10,15,19,21H,1,11-13H2,2-5H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-
Standard InChI Key: NSIZMZMPBJMLSN-PIDGMYBPSA-N
Associated Targets(non-human)
Beta-1 adrenergic receptor 895 Activities
Beta-2 adrenergic receptor 1382 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: 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: 320.43 | Molecular Weight (Monoisotopic): 320.2100 | AlogP: 2.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 63.08 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 2.55 | CX LogD: 0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: -0.62 |
References
| 1. Leclerc G, Mann A, Wermuth CG, Bieth N, Schwartz J.. (1977) Synthesis and beta-adrenergic blocking activity of a novel class of aromatic oxime ethers., 20 (12): [PMID:22751] [10.1021/jm00222a023] |
Source
Source(1):