| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206791
Max Phase: Preclinical
Molecular Formula: C14H19NO3
Molecular Weight: 249.31
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1CN(C)CC(C2)O1
Standard InChI: InChI=1S/C14H19NO3/c1-15-7-10-4-9-5-12(16-2)13(17-3)6-11(9)14(8-15)18-10/h5-6,10,14H,4,7-8H2,1-3H3
Standard InChI Key: MUNKCSCRPWJJCK-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate NMDA receptor 6467 Activities
Mus musculus 284745 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: | 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: 249.31 | Molecular Weight (Monoisotopic): 249.1365 | AlogP: 1.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.61 | CX LogP: 1.54 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: 0.95 |
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):