| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182997
Max Phase: Preclinical
Molecular Formula: C19H28N4OS
Molecular Weight: 360.53
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCCn2ccnc2SC)CC1
Standard InChI: InChI=1S/C19H28N4OS/c1-24-18-8-4-3-7-17(18)22-15-13-21(14-16-22)10-5-6-11-23-12-9-20-19(23)25-2/h3-4,7-9,12H,5-6,10-11,13-16H2,1-2H3
Standard InChI Key: WSTWYQZHXTZWIK-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1a adrenergic receptor 8359 Activities
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 360.53 | Molecular Weight (Monoisotopic): 360.1984 | AlogP: 3.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 33.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 3.57 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.75 |
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):