| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205609
Max Phase: Preclinical
Molecular Formula: C24H32BrN5O2
Molecular Weight: 502.46
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)N2CCCCC2)c2cccc(Br)n2)CC1
Standard InChI: InChI=1S/C24H32BrN5O2/c1-32-21-9-4-3-8-20(21)28-17-14-27(15-18-28)16-19-30(23-11-7-10-22(25)26-23)24(31)29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-19H2,1H3
Standard InChI Key: FFAHZEMGEIKCMR-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: 502.46 | Molecular Weight (Monoisotopic): 501.1739 | AlogP: 4.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 3.99 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.56 |
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):