| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197425
Max Phase: Preclinical
Molecular Formula: C19H21FN4O
Molecular Weight: 340.40
Associated Items:
Representations
Canonical SMILES: COc1cn2cccc2c(N2CCN(Cc3ccc(F)cc3)CC2)n1
Standard InChI: InChI=1S/C19H21FN4O/c1-25-18-14-24-8-2-3-17(24)19(21-18)23-11-9-22(10-12-23)13-15-4-6-16(20)7-5-15/h2-8,14H,9-13H2,1H3
Standard InChI Key: VXYGXEFRVWLJIR-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 3 (5-HT3) receptor 617 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: 340.40 | Molecular Weight (Monoisotopic): 340.1699 | AlogP: 2.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.90 | CX LogP: 3.25 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.82 |
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):