| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3230437
Max Phase: Preclinical
Molecular Formula: C21H27NO8
Molecular Weight: 331.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNCC(O)COc2ccccc2)cc1OC.O=C(O)C(=O)O
Standard InChI: InChI=1S/C19H25NO4.C2H2O4/c1-22-18-9-8-15(12-19(18)23-2)10-11-20-13-16(21)14-24-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,12,16,20-21H,10-11,13-14H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: KHDIXTYCAOXOHF-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 |
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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: 331.41 | Molecular Weight (Monoisotopic): 331.1784 | AlogP: 2.28 | #Rotatable Bonds: 10 |
| Polar Surface Area: 59.95 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.31 | CX LogP: 2.52 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.39 |
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):