| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092728
Max Phase: Preclinical
Molecular Formula: C21H33NO3
Molecular Weight: 347.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc2c(c1)CN(C[C@@H](O)COC1CCOCC1)CC2
Standard InChI: InChI=1S/C21H33NO3/c1-21(2,3)18-5-4-16-6-9-22(13-17(16)12-18)14-19(23)15-25-20-7-10-24-11-8-20/h4-5,12,19-20,23H,6-11,13-15H2,1-3H3/t19-/m1/s1
Standard InChI Key: PXFGYVUUDVBBCL-LJQANCHMSA-N
Associated Targets(Human)
Serotonin 5a (5-HT5a) receptor 1433 Activities
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: 347.50 | Molecular Weight (Monoisotopic): 347.2460 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.93 | 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: 2.78 | CX LogD: 1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.69 |
References
| 1. Levit Kaplan A, Strachan RT, Braz JM, Craik V, Slocum S, Mangano T, Amabo V, O'Donnell H, Lak P, Basbaum AI, Roth BL, Shoichet BK.. (2022) Structure-Based Design of a Chemical Probe Set for the 5-HT5A Serotonin Receptor., 65 (5.0): [PMID:35195401] [10.1021/acs.jmedchem.1c02031] |
Source
Source(1):