| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392258
Max Phase: Preclinical
Molecular Formula: C22H27N3O8
Molecular Weight: 371.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C20H25N3O4.C2H2O4/c1-15(24)18-9-5-6-10-19(18)27-14-17(25)13-21-11-12-22-20(26)23-16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,17,21,25H,11-14H2,1H3,(H2,22,23,26);(H,3,4)(H,5,6)
Standard InChI Key: SZXCDXZDRDNXQX-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: 371.44 | Molecular Weight (Monoisotopic): 371.1845 | AlogP: 2.04 | #Rotatable Bonds: 10 |
| Polar Surface Area: 99.69 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.46 | CX Basic pKa: 8.69 | CX LogP: 1.31 | CX LogD: 0.00 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -1.10 |
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):