| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196973
Max Phase: Preclinical
Molecular Formula: C17H27NS
Molecular Weight: 277.48
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)[C@@H]1CCc2cccc(SC)c2C1
Standard InChI: InChI=1S/C17H27NS/c1-4-11-18(12-5-2)15-10-9-14-7-6-8-17(19-3)16(14)13-15/h6-8,15H,4-5,9-13H2,1-3H3/t15-/m1/s1
Standard InChI Key: RUBWOJKTTGVTKR-OAHLLOKOSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 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: 277.48 | Molecular Weight (Monoisotopic): 277.1864 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.62 | CX LogP: 5.13 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -0.92 |
References
| 1. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH.. (2022) Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors., 65 (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633] |
Source
Source(1):