| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392261
Max Phase: Preclinical
Molecular Formula: C22H30N2O10
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OCC(=O)NCCNCC(O)COc1ccccc1.O.O=C(O)C(=O)O
Standard InChI: InChI=1S/C20H26N2O5.C2H2O4.H2O/c1-25-18-9-5-6-10-19(18)27-15-20(24)22-12-11-21-13-16(23)14-26-17-7-3-2-4-8-17;3-1(4)2(5)6;/h2-10,16,21,23H,11-15H2,1H3,(H,22,24);(H,3,4)(H,5,6);1H2
Standard InChI Key: YQKDIKZVKHMRCU-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: 374.44 | Molecular Weight (Monoisotopic): 374.1842 | AlogP: 1.22 | #Rotatable Bonds: 12 |
| Polar Surface Area: 89.05 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 1.20 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.88 |
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):