| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5175726
Max Phase: Preclinical
Molecular Formula: C22H28FN3O2
Molecular Weight: 385.48
Associated Items:
Representations
Canonical SMILES: CC1(NC(=O)c2ccc(N)cc2)CCN(CCCOc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C22H28FN3O2/c1-22(25-21(27)17-3-7-19(24)8-4-17)11-14-26(15-12-22)13-2-16-28-20-9-5-18(23)6-10-20/h3-10H,2,11-16,24H2,1H3,(H,25,27)
Standard InChI Key: WQUWWBCURPMEQS-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2a (5-HT2a) receptor 3540 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: 385.48 | Molecular Weight (Monoisotopic): 385.2166 | AlogP: 3.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.59 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 2.37 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.11 |
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):