| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4452408
Max Phase: Preclinical
Molecular Formula: C15H15NO3
Molecular Weight: 257.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(C2NCCc3cc(O)c(O)cc32)cc1
Standard InChI: InChI=1S/C15H15NO3/c17-11-3-1-9(2-4-11)15-12-8-14(19)13(18)7-10(12)5-6-16-15/h1-4,7-8,15-19H,5-6H2
Standard InChI Key: KBAMCVSRYDRUDD-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: 257.29 | Molecular Weight (Monoisotopic): 257.1052 | AlogP: 2.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: 7.83 | CX LogP: 2.18 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: 1.07 |
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):