| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197110
Max Phase: Preclinical
Molecular Formula: C18H28N2O4
Molecular Weight: 336.43
Associated Items:
Representations
Canonical SMILES: CCCNCC(O)CC/N=C1\COCc2c1ccc(OC)c2OC
Standard InChI: InChI=1S/C18H28N2O4/c1-4-8-19-10-13(21)7-9-20-16-12-24-11-15-14(16)5-6-17(22-2)18(15)23-3/h5-6,13,19,21H,4,7-12H2,1-3H3/b20-16+
Standard InChI Key: BLISQBFTMHVICF-CAPFRKAQSA-N
Associated Targets(non-human)
Beta-2 adrenergic receptor 158 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 336.43 | Molecular Weight (Monoisotopic): 336.2049 | AlogP: 1.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.31 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 0.97 | CX LogD: -1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: 0.26 |
References
| 1. Zhao Z, Kang K, Yue J, Ji X, Qiao H, Fan P, Zheng X.. (2021) Research progress in biological activities of isochroman derivatives., 210 [PMID:33310287] [10.1016/j.ejmech.2020.113073] |
Source
Source(1):