| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206801
Max Phase: Preclinical
Molecular Formula: C19H21ClF2N4O
Molecular Weight: 394.85
Associated Items:
Representations
Canonical SMILES: Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)nc1
Standard InChI: InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3/i21-1
Standard InChI Key: WAAXKNFGOFTGLP-GJQNQZCXSA-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: 394.85 | Molecular Weight (Monoisotopic): 394.1372 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.12 | 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: 6.23 | CX LogP: 2.31 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -1.62 |
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):