| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3230447
Max Phase: Preclinical
Molecular Formula: C23H27NO8
Molecular Weight: 355.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)O.O=C1CCCc2c(OCC(O)CNCCc3ccc(O)cc3)cccc21
Standard InChI: InChI=1S/C21H25NO4.C2H2O4/c23-16-9-7-15(8-10-16)11-12-22-13-17(24)14-26-21-6-2-3-18-19(21)4-1-5-20(18)25;3-1(4)2(5)6/h2-3,6-10,17,22-24H,1,4-5,11-14H2;(H,3,4)(H,5,6)
Standard InChI Key: DJLCYXBGFZQZOW-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: 355.43 | Molecular Weight (Monoisotopic): 355.1784 | AlogP: 2.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.79 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 9.20 | CX LogP: 2.57 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.11 |
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):