| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569149
Max Phase: Preclinical
Molecular Formula: C16H17NO4
Molecular Weight: 287.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C2NCCc3cc(O)c(O)cc32)ccc1O
Standard InChI: InChI=1S/C16H17NO4/c1-21-15-7-10(2-3-12(15)18)16-11-8-14(20)13(19)6-9(11)4-5-17-16/h2-3,6-8,16-20H,4-5H2,1H3
Standard InChI Key: VFVHBGRIYWENGB-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 |
|---|
Beta-2 adrenergic receptor 11824 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: 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: 287.31 | Molecular Weight (Monoisotopic): 287.1158 | AlogP: 2.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: 7.70 | CX LogP: 2.08 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | 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):