| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276795
Max Phase: Preclinical
Molecular Formula: C22H34N2O7
Molecular Weight: 322.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(OC(C)C)cc1.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C18H30N2O3.C4H4O4/c1-13(2)23-17-9-7-15(8-10-17)14(3)20-22-12-16(21)11-19-18(4,5)6;5-3(6)1-2-4(7)8/h7-10,13,16,19,21H,11-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-
Standard InChI Key: OCFQFFJPXCDNTO-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: 322.45 | Molecular Weight (Monoisotopic): 322.2256 | AlogP: 2.96 | #Rotatable Bonds: 8 |
| 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: 2.59 | CX LogD: 0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.84 |
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):