| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3230439
Max Phase: Preclinical
Molecular Formula: C23H30N2O9
Molecular Weight: 388.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNCC(O)COc2ccc(NC(C)=O)cc2)cc1OC.O=C(O)C(=O)O
Standard InChI: InChI=1S/C21H28N2O5.C2H2O4/c1-15(24)23-17-5-7-19(8-6-17)28-14-18(25)13-22-11-10-16-4-9-20(26-2)21(12-16)27-3;3-1(4)2(5)6/h4-9,12,18,22,25H,10-11,13-14H2,1-3H3,(H,23,24);(H,3,4)(H,5,6)
Standard InChI Key: ZUMBZSZXROBSLD-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: 388.46 | Molecular Weight (Monoisotopic): 388.1998 | AlogP: 2.23 | #Rotatable Bonds: 11 |
| 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: 9.31 | CX LogP: 1.76 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.65 |
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):