| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4520191
Max Phase: Preclinical
Molecular Formula: C15H15NO4
Molecular Weight: 273.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(C2NCCc3cc(O)c(O)cc32)cc1O
Standard InChI: InChI=1S/C15H15NO4/c17-11-2-1-9(6-12(11)18)15-10-7-14(20)13(19)5-8(10)3-4-16-15/h1-2,5-7,15-20H,3-4H2
Standard InChI Key: BGTFAVHCDMORNO-UHFFFAOYSA-N
Associated Targets(Human)
Beta-1 adrenergic receptor 6630 Activities
Alpha-1b adrenergic receptor 2912 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-2 adrenergic receptor 11824 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: Unknown | 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: 273.29 | Molecular Weight (Monoisotopic): 273.1001 | AlogP: 1.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 92.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: 7.41 | CX LogP: 2.14 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 1.09 |
References
| 1. Yang EL, Sun B, Huang ZY, Lin JG, Jiao B, Xiang L.. (2019) Synthesis, Purification, and Selective β2-AR Agonist and Bronchodilatory Effects of Catecholic Tetrahydroisoquinolines from Portulaca oleracea., 82 (11): [PMID:31625751] [10.1021/acs.jnatprod.9b00418] |
Source
Source(1):