| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201742
Max Phase: Preclinical
Molecular Formula: C19H20F4N4O
Molecular Weight: 396.39
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)c1ccc(F)cc1
Standard InChI: InChI=1S/C19H20F4N4O/c20-15-6-4-14(5-7-15)18(28)24-8-9-26-10-12-27(13-11-26)17-3-1-2-16(25-17)19(21,22)23/h1-7H,8-13H2,(H,24,28)
Standard InChI Key: MFWKVQMVFJFMGC-UHFFFAOYSA-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: 396.39 | Molecular Weight (Monoisotopic): 396.1573 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.55 | CX LogP: 3.59 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -2.15 |
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):