| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3230446
Max Phase: Preclinical
Molecular Formula: C22H27NO7
Molecular Weight: 327.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1ccccc1OCC(O)CNCCc1ccc(O)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C20H25NO3.C2H2O4/c1-2-5-17-6-3-4-7-20(17)24-15-19(23)14-21-13-12-16-8-10-18(22)11-9-16;3-1(4)2(5)6/h2-4,6-11,19,21-23H,1,5,12-15H2;(H,3,4)(H,5,6)
Standard InChI Key: XJJPHFJUIZCLIR-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-1 adrenergic receptor 551 Activities
Beta-2 adrenergic receptor 158 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: 327.42 | Molecular Weight (Monoisotopic): 327.1834 | AlogP: 2.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 61.72 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: 9.28 | CX LogP: 3.34 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.08 |
References
| 1. Rzeszotarski WJ, Gibson RE, Eckelman WC, Reba RC.. (1979) Cardioselectivity of beta-adrenoceptor blocking agents 1. 1-[(4-Hydroxyphenethyl)amino]-3-(aryloxy)propan-2-ols., 22 (6): [PMID:37339] [10.1021/jm00192a022] |
Source
Source(1):