| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197571
Max Phase: Preclinical
Molecular Formula: C13H17NO3
Molecular Weight: 235.28
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1CNCC(C2)O1
Standard InChI: InChI=1S/C13H17NO3/c1-15-11-4-8-3-9-6-14-7-13(17-9)10(8)5-12(11)16-2/h4-5,9,13-14H,3,6-7H2,1-2H3
Standard InChI Key: JZIKGMSACNFPSB-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate NMDA receptor 6467 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: 235.28 | Molecular Weight (Monoisotopic): 235.1208 | AlogP: 1.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.16 | CX LogP: 1.16 | CX LogD: 0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: 1.16 |
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):